ChemSpider 2D Image | methyl 3?,12?-dibenzoyloxy-7-oxo-5?-cholanate | C39H48O7

methyl 3?,12?-dibenzoyloxy-7-oxo-5?-cholanate

  • Molecular FormulaC39H48O7
  • Average mass628.794 Da
  • Monoisotopic mass628.340027 Da
  • ChemSpider ID52085775

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3α,5β,12α)-3,12-Bis(benzoyloxy)-7-oxocholan-24-oate de méthyle [French] [ACD/IUPAC Name]
21066-22-8 [RN]
Cholan-24-oic acid, 3,12-bis(benzoyloxy)-7-oxo-, methyl ester, (3α,5β,12α)- [ACD/Index Name]
Methyl (3α,5β,12α)-3,12-bis(benzoyloxy)-7-oxocholan-24-oate [ACD/IUPAC Name]
methyl 3?,12?-dibenzoyloxy-7-oxo-5?-cholanate
Methyl-(3α,5β,12α)-3,12-bis(benzoyloxy)-7-oxocholan-24-oat [German] [ACD/IUPAC Name]
METHYL 3α,12α-DIBENZOYLOXY-7-OXO-5β-CHOLANATE

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

172T5F0O3E [DBID]
UNII:172T5F0O3E [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 689.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 281.1±31.5 °C
Index of Refraction: 1.579
Molar Refractivity: 173.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 8.84
ACD/LogD (pH 5.5): 7.73
ACD/BCF (pH 5.5): 441922.06
ACD/KOC (pH 5.5): 382393.47
ACD/LogD (pH 7.4): 7.73
ACD/BCF (pH 7.4): 441922.06
ACD/KOC (pH 7.4): 382393.47
Polar Surface Area: 96 Å2
Polarizability: 68.9±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 523.1±5.0 cm3

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