ChemSpider 2D Image | (5beta,8alpha,9beta)-3-Oxocholan-24-oic acid | C24H38O3

(5β,8α,9β)-3-Oxocholan-24-oic acid

  • Molecular FormulaC24H38O3
  • Average mass374.557 Da
  • Monoisotopic mass374.282104 Da
  • ChemSpider ID24683225

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(5β,8α,9β)-3-Oxocholan-24-oic acid [ACD/IUPAC Name]
(5β,8α,9β)-3-Oxocholan-24-säure [German] [ACD/IUPAC Name]
Acide (5β,8α,9β)-3-oxocholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3-oxo-, (5β,8α,9β)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL345397/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 509.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 85.4±6.0 kJ/mol
Flash Point: 275.9±19.1 °C
Index of Refraction: 1.520
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 786.89
ACD/KOC (pH 5.5): 2416.58
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 12.57
ACD/KOC (pH 7.4): 38.61
Polar Surface Area: 54 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 350.4±3.0 cm3

Click to predict properties on the Chemicalize site


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