ChemSpider 2D Image | (3alpha,5beta,7alpha,12alpha)-3-(Benzoyloxy)-7,12-dihydroxycholan-24-oic acid | C31H44O6

(3α,5β,7α,12α)-3-(Benzoyloxy)-7,12-dihydroxycholan-24-oic acid

  • Molecular FormulaC31H44O6
  • Average mass512.677 Da
  • Monoisotopic mass512.313782 Da
  • ChemSpider ID2340245
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(3α,5β,7α,12α)-3-(Benzoyloxy)-7,12-dihydroxycholan-24-oic acid [ACD/IUPAC Name]
(3α,5β,7α,12α)-3-(Benzoyloxy)-7,12-dihydroxycholan-24-säure [German] [ACD/IUPAC Name]
Acide (3α,5β,7α,12α)-3-(benzoyloxy)-7,12-dihydroxycholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3-(benzoyloxy)-7,12-dihydroxy-, (3α,5β,7α,12α)- [ACD/Index Name]
118121-37-2 [RN]
3-(Benzoyloxy)-7,12-dihydroxycholan-24-oic acid (3α,5β,7α,12α)-
3-benzoylcholic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 657.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 208.6±25.0 °C
Index of Refraction: 1.585
Molar Refractivity: 140.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 321.27
ACD/KOC (pH 5.5): 1269.08
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 5.13
ACD/KOC (pH 7.4): 20.26
Polar Surface Area: 104 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 419.8±5.0 cm3

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