ChemSpider 2D Image | (3alpha,5beta,13alpha)-3-Hydroxy-6-oxocholan-24-oic acid | C24H38O4

(3α,5β,13α)-3-Hydroxy-6-oxocholan-24-oic acid

  • Molecular FormulaC24H38O4
  • Average mass390.556 Da
  • Monoisotopic mass390.277008 Da
  • ChemSpider ID78430758

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3α,5β,13α)-3-Hydroxy-6-oxocholan-24-oic acid [ACD/IUPAC Name]
(3α,5β,13α)-3-Hydroxy-6-oxocholan-24-säure [German] [ACD/IUPAC Name]
Acide (3α,5β,13α)-3-hydroxy-6-oxocholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3-hydroxy-6-oxo-, (3α,5β,13α)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 545.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.8±6.0 kJ/mol
Flash Point: 298.0±19.7 °C
Index of Refraction: 1.535
Molar Refractivity: 108.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 122.72
ACD/KOC (pH 5.5): 638.74
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 1.96
ACD/KOC (pH 7.4): 10.20
Polar Surface Area: 75 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 347.4±3.0 cm3

Click to predict properties on the Chemicalize site


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