ChemSpider 2D Image | Methyl (3alpha,5beta,6alpha,12alpha)-3,6,12-triacetoxy-7-oxocholan-24-oate | C31H46O9

Methyl (3α,5β,6α,12α)-3,6,12-triacetoxy-7-oxocholan-24-oate

  • Molecular FormulaC31H46O9
  • Average mass562.692 Da
  • Monoisotopic mass562.314209 Da
  • ChemSpider ID9321250
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(3α,5β,6α,12α)-3,6,12-Triacétoxy-7-oxocholan-24-oate de méthyle [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3,6,12-tris(acetyloxy)-7-oxo-, methyl ester, (3α,5β,6α,12α)- [ACD/Index Name]
Methyl (3α,5β,6α,12α)-3,6,12-triacetoxy-7-oxocholan-24-oate [ACD/IUPAC Name]
Methyl-(3α,5β,6α,12α)-3,6,12-triacetoxy-7-oxocholan-24-oat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 599.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 248.0±30.2 °C
Index of Refraction: 1.522
Molar Refractivity: 144.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1646.35
ACD/KOC (pH 5.5): 6982.08
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1646.35
ACD/KOC (pH 7.4): 6982.08
Polar Surface Area: 122 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 46.0±5.0 dyne/cm
Molar Volume: 474.5±5.0 cm3

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