ChemSpider 2D Image | Methyl (3alpha,5beta,7alpha,8xi)-7-acetoxy-3-hydroxy-12-oxocholan-24-oate | C27H42O6

Methyl (3α,5β,7α,8ξ)-7-acetoxy-3-hydroxy-12-oxocholan-24-oate

  • Molecular FormulaC27H42O6
  • Average mass462.619 Da
  • Monoisotopic mass462.298126 Da
  • ChemSpider ID111313951

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(3α,5β,7α,8ξ)-7-Acétoxy-3-hydroxy-12-oxocholan-24-oate de méthyle [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 7-(acetyloxy)-3-hydroxy-12-oxo-, methyl ester, (3α,5β,7α,8ξ)- [ACD/Index Name]
Methyl (3α,5β,7α,8ξ)-7-acetoxy-3-hydroxy-12-oxocholan-24-oate [ACD/IUPAC Name]
Methyl-(3α,5β,7α,8ξ)-7-acetoxy-3-hydroxy-12-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: 548.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 95.3±6.0 kJ/mol
Flash Point: 173.0±23.6 °C
Index of Refraction: 1.531
Molar Refractivity: 124.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 642.13
ACD/KOC (pH 5.5): 3558.76
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 642.13
ACD/KOC (pH 7.4): 3558.76
Polar Surface Area: 90 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 401.3±5.0 cm3

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