-
Name
(1aS,1bR,5aR,5bS,7S,7aR,10aS,10bS,10cS)-8-{(1S)-1-[(1S,4S,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]hept-4-yl]ethyl}-1b,7-dihydroxy-5a,7a-dimethyl-1a,1b,2,5a,5b,6,7,7a,8,9,10,10a,10b,10c-tetradecahydro-5H-cyclopenta[1,2]phenanthro[9,10-b]oxiren-5-one
- EINECS
- CAS No. 41093-93-0
- Density 1.337g/cm3
- Solubility
- Melting Point
- Formula C28H38O7
- Boiling Point 647.8°Cat760mmHg
- Molecular Weight 486.66
- Flash Point 214.3°C
- Transport Information
- Appearance
- Safety Experimental reproductive effects. When heated to decomposition it emits acrid smoke and fumes.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Daturalactone 1;DQ1;Ergost-2-en-26-oic acid,6,7:24,25-diepoxy-5,12,22-trihydroxy-1- oxo-,?-lactone,(5R,6R,7R,12R,22R,24S,25S)-;
- PSA
- LogP
Daturalactone Chemical Properties
Product Name: Daturalactone (CAS NO.41093-93-0)
Molecular Formula: C28H38O7
Molecular Weight: 486.66g/mol
Mol File: 41093-93-0.mol
Boiling point: 668.7 °C at 760 mmHg
Flash Point: 221 °C
Density: 1.327 g/cm3
Surface Tension: 58.3 dyne/cm
Enthalpy of Vaporization: 112.47 kJ/mol
Vapour Pressure: 9.76E-21 mmHg at 25°C
XLogP3-AA: 3.3
H-Bond Donor: 4
H-Bond Acceptor: 7
Structure Descriptors of Daturalactone (CAS NO.41093-93-0):
Canonical SMILES: CC(C1CCC2C1(C(=CC3C2C4C(O4)C5(C3(C=CC=C5)C)O)O)C)C(CC6(C(O6)(C)C(=O)O)C)O
Isomeric SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(C(=C[C@H]3[C@H]2[C@@H]4[C@@H](O4)[C@@]5([C@@]3(C=CC=C5)C)O)O)C)[C@@H](C[C@]6([C@@](O6)(C)C(=O)O)C)O
InChI: InChI=1S/C28H38O7/c1-14(18(29)13-25(3)27(5,35-25)23(31)32)15-8-9-16-20-17(12-19(30)26(15,16)4)24(2)10-6-7-11-28(24,33)22-21(20)34-22/h6-7,10-12,14-18,20-22,29-30,33H,8-9,13H2,1-5H3,(H,31,32)/t14-,15+,16-,17-,18+,20-,21+,22+,24+,25-,26+,27+,28-/m0/s1
InChIKey: KXUFVTCHWYNDEX-WKWBEGMHSA-N
Daturalactone Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD | intraperitoneal | > 1gm/kg (1000mg/kg) | Indian Journal of Experimental Biology. Vol. 16, Pg. 419, 1978. | |
| mouse | LD | oral | > 1gm/kg (1000mg/kg) | Indian Journal of Experimental Biology. Vol. 16, Pg. 419, 1978. | |
| rat | LD | intraperitoneal | > 1gm/kg (1000mg/kg) | Indian Journal of Experimental Biology. Vol. 16, Pg. 419, 1978. | |
| rat | LD | oral | > 1gm/kg (1000mg/kg) | Indian Journal of Experimental Biology. Vol. 16, Pg. 419, 1978. |
Daturalactone Safety Profile
Experimental reproductive effects. When heated to decomposition it emits acrid smoke and fumes.
Daturalactone Specification
Daturalactone ,its CAS NO. is 41093-93-0,the synonyms is BRN 5671470 ; DQ1 ; NSC 285115 ; Ergosta-2,24-dien-26-oic acid, 6,7-epoxy-5,12,17-22-tetrahydroxy-1-oxo-, delta-lactone, (5-alpha,6-alpha,7-alpha,12-alpha,22S)- .
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