Cholan-24-oic acid,3,7-dihydroxy-, methyl ester, (3α,5β,7α)- supplier

Name
METHYL CHENODEOXYCHOLATE
EINECS
CAS No. 3057-04-3
Article Data2
CAS DataBase
Density 1.089 g/cm³
Solubility
Melting Point 85-94 °C
Formula C₂₅H₄₂O₄
Boiling Point 507.6 °C at 760 mmHg
Molecular Weight 406.606
Flash Point 162.1 °C
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Hazard Symbols
Synonyms 5β-Cholan-24-oic acid, 3α,7α-dihydroxy-, methyl ester (8CI);5β-Cholanic acid, 3α,7α-dihydroxy-, methyl ester (6CI,7CI);Chenodeoxycholicacid methyl ester;Methyl 3α,7α-dihydroxy-5β-cholan-24-oate;Methyl 3α,7α-dihydroxy-5β-cholanoate;Methyl chenodeoxycholate;(4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid methyl ester;Methyl (4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;
PSA 66.76000
LogP 4.56630

Cholan-24-oic acid,3,7-dihydroxy-, methyl ester, (3α,5β,7α)- Specification

The Cholan-24-oic acid,3,7-dihydroxy-, methyl ester, (3α,5β,7α)-, with the CAS registry number 3057-04-3, is also known as Methyl chenodeoxycholate. This chemical's molecular formula is C₂₅H₄₂O₄ and molecular weight is 406.6. What's more, its systematic name is Methyl (5β,7α)-3,7-dihydroxycholan-24-oate.

Physical properties of Cholan-24-oic acid,3,7-dihydroxy-, methyl ester, (3α,5β,7α)- are: (1)ACD/LogP: 5.12; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.12; (4)ACD/LogD (pH 7.4): 5.12; (5)ACD/BCF (pH 5.5): 4600.24; (6)ACD/BCF (pH 7.4): 4600.24; (7)ACD/KOC (pH 5.5): 14568.38; (8)ACD/KOC (pH 7.4): 14568.38; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.525; (14)Molar Refractivity: 114.49 cm³; (15)Molar Volume: 373.2 cm³; (16)Polarizability: 45.38×10^-24cm³; (17)Surface Tension: 41.8 dyne/cm; (18)Density: 1.089 g/cm³; (19)Flash Point: 162.1 °C; (20)Enthalpy of Vaporization: 89.54 kJ/mol; (21)Boiling Point: 507.6 °C at 760 mmHg; (22)Vapour Pressure: 1.99E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(CCC(=O)OC)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
(2)InChI: InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17?,18-,19+,20+,21-,23+,24+,25-/m1/s1
(3)InChIKey: GRQROVWZGGDYSW-DPOIOJAGSA-N

Product Name

METHYL CHENODEOXYCHOLATE

Cholan-24-oic acid,3,7-dihydroxy-, methyl ester, (3α,5β,7α)- Specification

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