ChemSpider 2D Image | Methyl (5beta,7beta)-7-hydroxy-3-oxocholan-24-oate | C25H40O4

Methyl (5β,7β)-7-hydroxy-3-oxocholan-24-oate

  • Molecular FormulaC25H40O4
  • Average mass404.583 Da
  • Monoisotopic mass404.292664 Da
  • ChemSpider ID23936624

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(5β,7β)-7-Hydroxy-3-oxocholan-24-oate de méthyle [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 7-hydroxy-3-oxo-, methyl ester, (5β,7β)- [ACD/Index Name]
Methyl (5β,7β)-7-hydroxy-3-oxocholan-24-oate [ACD/IUPAC Name]
Methyl-(5β,7β)-7-hydroxy-3-oxocholan-24-oat [German] [ACD/IUPAC Name]
67371-28-2 [RN]
7b-Hydroxy-3-oxo-5b-cholan-24-oate
methyl (4R)-4-[(5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
methyl 7??-hydroxy-3-ketocholanoate
Methyl 7?-Hydroxy-3-ketocholanoate
Methyl 7b-hydroxy-3-ketocholanoate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 505.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.3±6.0 kJ/mol
Flash Point: 162.2±16.7 °C
Index of Refraction: 1.518
Molar Refractivity: 113.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1475.35
ACD/KOC (pH 5.5): 6454.95
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1475.35
ACD/KOC (pH 7.4): 6454.95
Polar Surface Area: 64 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 372.7±3.0 cm3

Click to predict properties on the Chemicalize site


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