Canrenone supplier | CasNO.976-71-6

Name
Canrenone
EINECS 213-554-5
CAS No. 976-71-6
Article Data30
CAS DataBase
Density 1.19 g/cm³
Solubility 272.4ug/L(25 oC)
Melting Point 158-160 °C
Formula C₂₂H₂₈O₃
Boiling Point 541.1 °C at 760 mmHg
Molecular Weight 340.463
Flash Point 237.6 °C
Transport Information
Appearance
Safety 36/37-61
Risk Codes 40-51/53
Molecular Structure
Hazard Symbols Xn,N
Synonyms 17a-Pregna-4,6-diene-21-carboxylicacid, 17-hydroxy-3-oxo-, g-lactone (6CI,7CI,8CI);17-Hydroxy-3-oxo-17a-pregna-4,6-diene-21-carboxylic acid g-lactone;17a-(2-Carboxyethyl)-17b-hydroxyandrosta-4,6-dien-3-one lactone;17b-Hydroxy-3-oxopregna-4,6-diene-21-carboxylicacid;20-Spiroxa-4,6-diene-3,21-dione;3-(17b-Hydroxy-3-oxoandrosta-4,6-dien-17a-yl)propionic acid g-lactone;3'-(3-Oxo-17b-hydroxyandrosta-4,6-dien-17a-yl)-propionic acid lactone;Aldadiene;Phanurane;
PSA 43.37000
LogP 4.37010

Synthetic route

: 52-01-7
SPIRONOLACTONE

: 976-71-6
canrenone

Conditions

Conditions	Yield
With mercury dichloride In ethanol Ambient temperature;	95%
With sodium methylate In tetrahydrofuran at 20℃; for 18h; Elimination;	72%
With potassium dihydrogenphosphate In ethanol at 40℃; Rate constant; Kinetics; Thermodynamic data; var. buffers, pH, temp., ionic strengh, spironolactone and buffer conc.; energy of activation;

: potassium canrenoate

: 976-71-6
canrenone

Conditions

Conditions	Yield
With NH2SO4 In methanol for 0.0833333h; Heating;	92%
With hydrogenchloride In chloroform for 8h; Heating;	86%
With acetic acid for 0.5h; Heating;

: 17β-hydroxy-3-ethoxy-17α-pregna-3,5-diene-21-carboxylic acid-γ-lactone

: 976-71-6
canrenone

Conditions

Conditions	Yield
With chloranil In methanol; water; 1,2-dichloro-ethane at 20℃; for 1h;	84%

: 17β-hydroxy-3-ethoxy-17α-pregn-3,5-diene-21-carboxylic acid-γ-lactone

: 976-71-6
canrenone

Conditions

Conditions	Yield
Stage #1: 17β-hydroxy-3-ethoxy-17α-pregn-3,5-diene-21-carboxylic acid-γ-lactone With chloranil In methanol; dichloromethane; water at 20℃; for 1h; Stage #2: With sodium thiosulfate In methanol; water at 20℃; for 1h;	83%

: 976-70-5
3-oxopregn-4-ene-21,17α-carbolactone

: 976-71-6
canrenone

Conditions

Conditions	Yield
With chloranil In tert-butyl alcohol Heating;	70%
With chloranil; toluene-4-sulfonic acid; xylene

: 52-01-7
SPIRONOLACTONE

A: 976-71-6
canrenone

B: 79327-11-0
Chloronone

Conditions

Conditions	Yield
With mercury dichloride In ethanol for 2h; Heating;	A 38% B 54%

: 13934-61-7, 14009-58-6
C22H32O3

: 976-71-6
canrenone

Conditions

Conditions	Yield
Yield given. Multistep reaction;

: 434-03-7
levonorgestrel

: 976-71-6
canrenone

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 98 percent / trimethyl orthoformate, p-toluenesulfonic acid / methanol / 3 h / 50 °C 2: H2, triphenylphosphine, rhodium acetate dimer / ethyl acetate / 20 h / 80 °C / 9000.7 Torr 3: 100 percent / N-methylmorpholine N-oxide (NMO), RuCl2(Ph3P)3 / dimethylformamide / 0.17 h 4: 97 percent / 6 N HCl / tetrahydrofuran / 0.5 h 5: 70 percent / p-chloranil / 2-methyl-propan-2-ol / Heating View Scheme

Yield

Multi-step reaction with 5 steps
1: 98 percent / trimethyl orthoformate, p-toluenesulfonic acid / methanol / 3 h / 50 °C
2: H2, triphenylphosphine, rhodium acetate dimer / ethyl acetate / 20 h / 80 °C / 9000.7 Torr
3: 100 percent / N-methylmorpholine N-oxide (NMO), RuCl2(Ph3P)3 / dimethylformamide / 0.17 h
4: 97 percent / 6 N HCl / tetrahydrofuran / 0.5 h
5: 70 percent / p-chloranil / 2-methyl-propan-2-ol / Heating
View Scheme

: 50407-76-6
17α-ethynyl-17β-hydroxy-5-androsten-3-one ethylene ketal

: 976-71-6
canrenone

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: H2, triphenylphosphine, rhodium acetate dimer / ethyl acetate / 20 h / 80 °C / 9000.7 Torr 2: 100 percent / N-methylmorpholine N-oxide (NMO), RuCl2(Ph3P)3 / dimethylformamide / 0.17 h 3: 97 percent / 6 N HCl / tetrahydrofuran / 0.5 h 4: 70 percent / p-chloranil / 2-methyl-propan-2-ol / Heating View Scheme

: 121936-43-4
5'-hydroxyspiro-5-en-3-one

: 976-71-6
canrenone

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 100 percent / N-methylmorpholine N-oxide (NMO), RuCl2(Ph3P)3 / dimethylformamide / 0.17 h 2: 97 percent / 6 N HCl / tetrahydrofuran / 0.5 h 3: 70 percent / p-chloranil / 2-methyl-propan-2-ol / Heating View Scheme

: 75219-50-0
C24H34O4

: 976-71-6
canrenone

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 97 percent / 6 N HCl / tetrahydrofuran / 0.5 h 2: 70 percent / p-chloranil / 2-methyl-propan-2-ol / Heating View Scheme

: 38753-76-3
3-(3-oxo-7α-thio-17β-hydroxy-4-androsten-17α-yl)propionic acid γ-lactone

: 74-88-4
methyl iodide

A: 976-71-6
canrenone

B: 38753-77-4
7-Thiomethylspirolactone

Conditions

Conditions	Yield
With sodium hydride In tetrahydrofuran at 20℃; for 2h;

...Expand

: 38753-76-3
3-(3-oxo-7α-thio-17β-hydroxy-4-androsten-17α-yl)propionic acid γ-lactone

: 976-71-6
canrenone

Conditions

Conditions	Yield
With sodium methylate; methyl iodide In methanol at 20℃; for 1h;

: 52-01-7
SPIRONOLACTONE

A: 38753-76-3
3-(3-oxo-7α-thio-17β-hydroxy-4-androsten-17α-yl)propionic acid γ-lactone

B: 976-71-6
canrenone

Conditions

Conditions	Yield
With sodium hypochlorite; octabromotetrakis(2,6-dichlorophenyl)porphyrin Fe(III)Cl In water; acetonitrile at 80℃; for 0.833333h; Microwave irradiation;
With curvularia lunata Microbiological reaction;

: 63-05-8
Androstenedione

: 976-71-6
canrenone

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: potassium hydroxide / tetrahydrofuran / 6.5 h / 15 - 20 °C / Inert atmosphere 2: 5%-palladium/activated carbon; hydrogen / ethanol / 5 h / 20 - 30 °C / Inert atmosphere 3: 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; potassium bromide; sodium hypochlorite; tetrabutyl-ammonium chloride / dichloromethane / 6 h / 10 - 15 °C 4: pyridine; sodium acetate; acetic acid; N-Bromosuccinimide / acetone; water / 2 h / -2 - 2 °C 5: lithium carbonate; lithium bromide / N,N-dimethyl-formamide / 3 h / 100 - 105 °C View Scheme

Yield

Multi-step reaction with 5 steps
1: potassium hydroxide / tetrahydrofuran / 6.5 h / 15 - 20 °C / Inert atmosphere
2: 5%-palladium/activated carbon; hydrogen / ethanol / 5 h / 20 - 30 °C / Inert atmosphere
3: 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; potassium bromide; sodium hypochlorite; tetrabutyl-ammonium chloride / dichloromethane / 6 h / 10 - 15 °C
4: pyridine; sodium acetate; acetic acid; N-Bromosuccinimide / acetone; water / 2 h / -2 - 2 °C
5: lithium carbonate; lithium bromide / N,N-dimethyl-formamide / 3 h / 100 - 105 °C
View Scheme

: C22H29BrO3

: 976-71-6
canrenone

Conditions

Conditions	Yield
With lithium carbonate; lithium bromide In N,N-dimethyl-formamide at 100 - 105℃; for 3h;	7.8 g

: 55542-26-2
17,23-dihydroxy-21,24-dinor-17βH-chol-4-en-20-yn-3-one

: 976-71-6
canrenone

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 5%-palladium/activated carbon; hydrogen / ethanol / 5 h / 20 - 30 °C / Inert atmosphere 2: 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; potassium bromide; sodium hypochlorite; tetrabutyl-ammonium chloride / dichloromethane / 6 h / 10 - 15 °C 3: pyridine; sodium acetate; acetic acid; N-Bromosuccinimide / acetone; water / 2 h / -2 - 2 °C 4: lithium carbonate; lithium bromide / N,N-dimethyl-formamide / 3 h / 100 - 105 °C View Scheme

Yield

Multi-step reaction with 4 steps
1: 5%-palladium/activated carbon; hydrogen / ethanol / 5 h / 20 - 30 °C / Inert atmosphere
2: 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; potassium bromide; sodium hypochlorite; tetrabutyl-ammonium chloride / dichloromethane / 6 h / 10 - 15 °C
3: pyridine; sodium acetate; acetic acid; N-Bromosuccinimide / acetone; water / 2 h / -2 - 2 °C
4: lithium carbonate; lithium bromide / N,N-dimethyl-formamide / 3 h / 100 - 105 °C
View Scheme

: 55542-27-3
17α-(3-hydroxypropyl)-17β-hydroxy-4-androsten-3-one

: 976-71-6
canrenone

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; potassium bromide; sodium hypochlorite; tetrabutyl-ammonium chloride / dichloromethane / 6 h / 10 - 15 °C 2: pyridine; sodium acetate; acetic acid; N-Bromosuccinimide / acetone; water / 2 h / -2 - 2 °C 3: lithium carbonate; lithium bromide / N,N-dimethyl-formamide / 3 h / 100 - 105 °C View Scheme

: 52-01-7
SPIRONOLACTONE

A: 6785-74-6
3-(17β-hydroxy-3-oxo-1,4,6-androstadien-17α-yl)propionic acid γ-lactone

B: 976-71-6
canrenone

Conditions

Conditions	Yield
With gibberella fujikuroi for 240h; Microbiological reaction;

: 52-01-7
SPIRONOLACTONE

A: 58551-67-0
15α-hydroxycanrenone

B: 1β-hydroxycanronene

C: 1α-hydroxycanrenone

D: 1-dehydro-15α-hydroxycanrenone

E: 38753-76-3
3-(3-oxo-7α-thio-17β-hydroxy-4-androsten-17α-yl)propionic acid γ-lactone

F: 6785-74-6
3-(17β-hydroxy-3-oxo-1,4,6-androstadien-17α-yl)propionic acid γ-lactone

G: 976-71-6
canrenone

Conditions

Conditions	Yield
With aspergillus alliaceus Microbiological reaction;

...Expand

: 52-01-7
SPIRONOLACTONE

A: 58551-67-0
15α-hydroxycanrenone

B: 1β-hydroxycanronene

C: 1α-hydroxycanrenone

D: 1-dehydro-15α-hydroxycanrenone

E: 6785-74-6
3-(17β-hydroxy-3-oxo-1,4,6-androstadien-17α-yl)propionic acid γ-lactone

F: 976-71-6
canrenone

Conditions

Conditions	Yield
With fusarium lini Microbiological reaction;

...Expand

: 972-46-3
3-ethoxyandrosta-3,5-dien-17-one

: 976-71-6
canrenone

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: lithium bromide; C30H31Cl3N3(1+)*BF4(1-); triethylamine / 1,2-dichloro-ethane / 5 h / 20 °C / Inert atmosphere; Sealed tube 2: chloranil / 1,2-dichloro-ethane; methanol; water / 1 h / 20 °C View Scheme

: C25H32O5

: 976-71-6
canrenone

Conditions

Conditions	Yield
With acetic acid In water; toluene at 0 - 100℃; for 24h; pH=7.1; Temperature; pH-value; Autoclave; Inert atmosphere;	33.1 g

: C22H30O4

: 976-71-6
canrenone

Conditions

Conditions	Yield
With methanesulfonyl chloride; triethylamine In dichloromethane at 0℃; for 4h; Temperature; Reagent/catalyst; Solvent; Inert atmosphere;	8.6 g

: 53-43-0
dehydroepiandrosterone

: 976-71-6
canrenone

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: iodine; mercury dichloride; magnesium / diethyl ether / 0.5 h / 40 °C 1.2: 2.5 h / 0 - 20 °C 2.1: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 0 °C 2.2: 2 h / 0 - 20 °C 2.3: 1 h / 0 - 20 °C 3.1: Dess-Martin periodane / dichloromethane / 4 h / 0 - 20 °C 4.1: chloranil / tert-butyl alcohol / 3 h / 80 °C View Scheme

: 156894-83-6
21,24-dinor-3β,17β-dihydroxy-chol-5-en-22-yne

: 976-71-6
canrenone

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 0 °C 1.2: 2 h / 0 - 20 °C 1.3: 1 h / 0 - 20 °C 2.1: Dess-Martin periodane / dichloromethane / 4 h / 0 - 20 °C 3.1: chloranil / tert-butyl alcohol / 3 h / 80 °C View Scheme

: 13934-61-7
3β,17β-Dihydroxy-5-androsten-17α-propanoic Acid γ-Lactone

: 976-71-6
canrenone

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: Dess-Martin periodane / dichloromethane / 4 h / 0 - 20 °C 2: chloranil / tert-butyl alcohol / 3 h / 80 °C View Scheme

: C22H30O3

: 976-71-6
canrenone

Conditions

Conditions	Yield
With chloranil In tert-butyl alcohol at 80℃; for 3h;	7.9 mg

: 64-18-6
formic acid

: 976-71-6
canrenone

A: 66175-65-3
C22H27ClO3

B: 110078-67-6
7α-Chlor-6β-(formyloxy)-17β-hydroxy-3-oxo-4,6-pregnadien-21-carbonsaeure-γ-lacton

Conditions

Conditions	Yield
With tert-butylhypochlorite for 1h; Ambient temperature; Title compound not separated from byproducts;	A n/a B 91%

...Expand

: 976-71-6
canrenone

: 245076-35-1
4-(t-butyldimethylsilyloxy)-benzyl mercaptan

: 245076-30-6
3-oxo-17α-pregna-4-ene-7α-[4-(t-butyldimethylsilyloxy)-benzylthia]-21,17-carbolactone

Conditions

Conditions	Yield
With sodium at 45℃; for 0.75h; Addition;	91%

: 976-71-6
canrenone

: 192569-17-8
11α-hydroxyl canrenone

Conditions

Conditions	Yield
With D-glucose; peptone In water	90%
With D-glucose In water for 72h;	80%
With D-glucose In water for 72h;	80%

: 30354-18-8
N,N-dimethyl(methylene)ammonium chloride

: 976-71-6
canrenone

: 2α-Dimethylaminomethyl-3-oxo-17α-pregna-4,6-dien-21,17-carbolacton-hydrochlorid

Conditions

Conditions	Yield
In acetonitrile for 24h; Ambient temperature;	86%

: 976-71-6
canrenone

: 245076-36-2
[4-(2-piperidin-1-yl-ethoxy)-phenyl]-methanethiol

: 3-oxo-17α-pregna-4-ene-7α-{4-[2-(1-piperidinyl)-ethoxy]benzylthia}-21,17-carbolactone

Conditions

Conditions	Yield
With sodium at 45℃; for 1h; Addition;	82%

: 976-71-6
canrenone

: 9α,17-dihydroxy-3-oxo-17α-pregna-4,6-diene-21-carboxylic acid γ-lactone

Conditions

Conditions	Yield
With Nocardia farcinica NCAIM (P)-B 001342 9α-hydroxylase; 13-ethyl-10,11α-dihydroxy-4-gonene-3,17-dione In methanol; water; N,N-dimethyl-formamide at 30℃; for 16h; Enzymatic reaction;	82%
With dipotassium hydrogenphosphate; D-glucose; sodium chloride In methanol; water at 26℃; for 5 - 48h; Conversion of starting material;
With dipotassium hydrogenphosphate; D-glucose; sodium chloride In methanol; water at 26℃; for 5 - 48h; Conversion of starting material;

: 976-71-6
canrenone

: 507-09-5
thioacetic acid

: 52-01-7
SPIRONOLACTONE

Conditions

Conditions	Yield
Stage #1: tiolacetic acid With trifluoromethylsulfonic anhydride In tetrahydrofuran Stage #2: canrenone In tetrahydrofuran at 20℃; for 1h;	76%
With trimethylsilyl trifluoromethanesulfonate In tetrahydrofuran at 20℃; for 3h;	60%
In water at 20℃; for 2h; Michael addition;

: 976-71-6
canrenone

: 100-53-8
phenylmethanethiol

: 3-oxo-17α-pregna-4-ene-7α-(benzylthia)-21,17-carbolactone

Conditions

Conditions	Yield
With sodium at 60℃; for 24h; Addition;	74%

: 976-71-6
canrenone

: 762-72-1
allyl-trimethyl-silane

A: 76685-44-4
C25H34O3

B: 116506-59-3
C28H42O3Si

Conditions

Conditions	Yield
titanium tetrachloride In dichloromethane at -70℃;	A 73% B 15%

...Expand

: 107-03-9
1-thiopropane

: 976-71-6
canrenone

: 3-oxo-17α-pregna-4-ene-7α-(propylthia)-21,17-carbolactone

Conditions

Conditions	Yield
With sodium at 60℃; for 24h; Addition;	72%

: 108-24-7
acetic anhydride

: 976-71-6
canrenone

: 75-36-5
acetyl chloride

: 3-Acetoxy-17α-pregna-3,5,7-trien-21,17-carbolacton

Conditions

Conditions	Yield
With pyridine for 24h; Heating;	70%

...Expand

: 534-22-5
2-methylfuran

: 976-71-6
canrenone

A: 17β-hydroxy-7α-(5'-methyl-2'-furyl)-3-oxo-pregn-4-ene-21-carboxylic acid γ-lactone

B: 17β-hydroxy-7β-(5'-methyl-2'-furyl)-3-oxo-pregn-4-ene-21-carboxylic acid γ-lactone

Conditions

Conditions	Yield
With ethanol; boron trifluoride diethyl etherate In nitromethane at -19℃; for 17h;	A 69.5% B 19.8%

...Expand

: 976-71-6
canrenone

: 2α,6β,7α-Tribrom-3-oxo-17α-pregn-4-en-21,17-carbolacton

Conditions

Conditions	Yield
With pyridinium hydrobromide perbromide In acetic acid for 1.5h; Ambient temperature;	69%

: 74-93-1
methylthiol

: 976-71-6
canrenone

: 38753-77-4
7-Thiomethylspirolactone

Conditions

Conditions	Yield
With piperidine at 10℃;	69%
With piperidine In methanol at 20℃; for 20h;

: 976-71-6
canrenone

: 507-09-5
thioacetic acid

A: 33784-05-3
β-spironolactone

B: 52-01-7
SPIRONOLACTONE

Conditions

Conditions	Yield
With trimethylsilyl trifluoromethanesulfonate In tetrahydrofuran for 1h; Ambient temperature; Yields of byproduct given;	A n/a B 64%
With trimethylsilyl trifluoromethanesulfonate In tetrahydrofuran for 1h; Ambient temperature; Yield given;	A n/a B 64%

...Expand

: 111-31-9
Hexanethiol

: 976-71-6
canrenone

: 3-oxo-17α-pregna-4-ene-7α-(hexylthia)-21,17-carbolactone

Conditions

Conditions	Yield
With sodium at 60℃; for 24h; Addition;	62%

: 976-71-6
canrenone

: 108-98-5
thiophenol

: 3-oxo-17α-pregna-4-ene-7α-(phenylthia)-21,17-carbolactone

Conditions

Conditions	Yield
With sodium at 60℃; for 24h; Addition;	59%

: 976-71-6
canrenone

: 75-08-1
ethanethiol

: 17-hydroxy-7α-thioethyl-3-oxo-4-androstene-17α-pr0pi0nic acid, γ-lactone

Conditions

Conditions	Yield
With sodium at 60℃; for 24h; Addition;	59%

: 592-41-6
1-hexene

: 976-71-6
canrenone

A: 1430412-93-3
(+)-7α-hexyl-17-hydroxy-3-oxo-17α-pregn-4-ene-21-carboxylic acid γ-lactone

B: 1430412-96-6
(+)-7β-hexyl-17-hydroxy-3-oxo-17α-pregn-4-ene-21-carboxylic acid γ-lactone

Conditions

Conditions	Yield
Stage #1: 1-hexene With Schwartz's reagent In dichloromethane at 20℃; for 0.666667h; Inert atmosphere; Schlenk technique; Stage #2: canrenone With chloro-trimethyl-silane; copper(I) trifluoromethanesulfonate benzene In diethyl ether; dichloromethane at 20℃; for 15h; Inert atmosphere; Schlenk technique; diastereoselective reaction;	A 59% B 21%
Stage #1: 1-hexene With Schwartz's reagent In dichloromethane at 20℃; for 0.666667h; Inert atmosphere; Stage #2: With C36H30CuNO2P(1+)*CF3O3S(1-) In diethyl ether; dichloromethane at 20℃; for 0.166667h; Inert atmosphere; Stage #3: canrenone With chloro-trimethyl-silane In diethyl ether; dichloromethane at 20℃; for 15h; Inert atmosphere;	A 59% B 21%

...Expand

: 976-71-6
canrenone

: 67605-87-2
γ-lactone of 17α-pregna-4,6-diene-3β,17β-diol-20-carboxylic acid

Conditions

Conditions	Yield
With sodium tetrahydroborate In methanol	56%

: 976-71-6
canrenone

: 6α,7α-Epoxycanrenone

Conditions

Conditions	Yield
With 2,6-di-tert-butyl-4-methyl-phenol; 3-chloro-benzenecarboperoxoic acid In chloroform for 1.66667h; Heating;	53%

Canrenone Specification

The CAS registry number of Canrenone is 976-71-6. The IUPAC name is (8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione. Its EINECS registry number is 213-554-5. In addition, the molecular formula is C₂₂H₂₈O₃ and the molecular weight is 340.46. It is a kind of pale yellow to pale green solid and belongs to the classes of Spironolacrone; Intermediates & Fine Chemicals; Pharmaceuticals; Steroids. And it is a synthetic pregnadiene compound with anti-aldosterone activity.

Physical properties about this chemical are: (1)ACD/LogP: 2.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.99; (4)ACD/LogD (pH 7.4): 2.99; (5)ACD/BCF (pH 5.5): 110.05; (6)ACD/BCF (pH 7.4): 110.05; (7)ACD/KOC (pH 5.5): 1006.86; (8)ACD/KOC (pH 7.4): 1006.86; (9)#H bond acceptors: 3; (10)Polar Surface Area: 43.37 Å²; (11)Index of Refraction: 1.581; (12)Molar Refractivity: 95.22 cm³; (13)Molar Volume: 285.5 cm³; (14)Polarizability: 37.75 ×10^-24cm³; (15)Surface Tension: 47.2 dyne/cm; (16)Density: 1.19 g/cm³; (17)Flash Point: 237.6 °C; (18)Enthalpy of Vaporization: 81.89 kJ/mol; (19)Boiling Point: 541.1 °C at 760 mmHg; (20)Vapour Pressure: 8.95E-12 mmHg at 25°C.

Preparation of Canrenone: it can be prepared by potassium canrenoate. This reaction will need reagent NH₂SO₄ and solvent methanol. The reaction time is 5 minutes by heating. The yield is about 92%.

Canrenone can be prepared by potassium canrenoate

Uses of Canrenone: it can be used to get 6a,7a-Epoxycanrenone. This reaction will need reagents m-chloroperbenzoic acid and 2,6-di-t-butyl-4-methylphenol and solvent CHCl₃. The reaction time is 100 minutes by heating. The yield is about 53%.

Canrenone can be used to get 6a,7a-Epoxycanrenone

You can still convert the following datas into molecular structure:
(1)SMILES: O=C5\C=C4\C=C/[C@@H]1[C@H](CC[C@]3([C@H]1CC[C@]32OC(=O)CC2)C)[C@@]4(C)CC5
(2)InChI: InChI=1/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1
(3)InChIKey: UJVLDDZCTMKXJK-WNHSNXHDBD

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	> 5gm/kg (5000mg/kg)		Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 36, 1990.

Product Name

Canrenone

Synthetic route

Canrenone Specification

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