ChemSpider 2D Image | Methyl 3-(benzoyloxy)-12-oxocholan-24-oate | C32H44O5

Methyl 3-(benzoyloxy)-12-oxocholan-24-oate

  • Molecular FormulaC32H44O5
  • Average mass508.689 Da
  • Monoisotopic mass508.318878 Da
  • ChemSpider ID250360

More details:

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

3-(Benzoyloxy)-12-oxocholan-24-oate de méthyle [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3-(benzoyloxy)-12-oxo-, methyl ester [ACD/Index Name]
Methyl 3-(benzoyloxy)-12-oxocholan-24-oate [ACD/IUPAC Name]
Methyl-3-(benzoyloxy)-12-oxocholan-24-oat [German] [ACD/IUPAC Name]
Methyl 3-benzoxy-12-ketocholanate

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

NSC139885 [DBID]
NSC224331 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 587.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 245.1±26.0 °C
Index of Refraction: 1.553
Molar Refractivity: 142.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 7.46
ACD/LogD (pH 5.5): 6.56
ACD/BCF (pH 5.5): 57239.42
ACD/KOC (pH 5.5): 88540.05
ACD/LogD (pH 7.4): 6.56
ACD/BCF (pH 7.4): 57239.42
ACD/KOC (pH 7.4): 88540.05
Polar Surface Area: 70 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 445.7±5.0 cm3

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