ChemSpider 2D Image | (3alpha,12alpha)-12-(Benzoyloxy)-3-hydroxycholan-24-oic acid | C31H44O5

(3α,12α)-12-(Benzoyloxy)-3-hydroxycholan-24-oic acid

  • Molecular FormulaC31H44O5
  • Average mass496.678 Da
  • Monoisotopic mass496.318878 Da
  • ChemSpider ID22903906

  • defined stereocentres - 2 of 10 defined stereocentres

More details:

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

(3α,12α)-12-(Benzoyloxy)-3-hydroxycholan-24-oic acid [ACD/IUPAC Name]
(3α,12α)-12-(Benzoyloxy)-3-hydroxycholan-24-säure [German] [ACD/IUPAC Name]
Acide (3α,12α)-12-(benzoyloxy)-3-hydroxycholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 12-(benzoyloxy)-3-hydroxy-, (3α,12α)- [ACD/Index 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: 624.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 197.1±20.8 °C
Index of Refraction: 1.574
Molar Refractivity: 139.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.57
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 5508.50
ACD/KOC (pH 5.5): 9730.40
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 88.01
ACD/KOC (pH 7.4): 155.46
Polar Surface Area: 84 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 422.0±5.0 cm3

Click to predict properties on the Chemicalize site


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