ChemSpider 2D Image | Methyl (3alpha,5beta,8xi,9xi,12alpha,14xi,17xi,20xi)-3-(benzoyloxy)-12-hydroxycholan-24-oate | C32H46O5

Methyl (3α,5β,8ξ,9ξ,12α,14ξ,17ξ,20ξ)-3-(benzoyloxy)-12-hydroxycholan-24-oate

  • Molecular FormulaC32H46O5
  • Average mass510.705 Da
  • Monoisotopic mass510.334534 Da
  • ChemSpider ID21810183

  • defined stereocentres - 5 of 10 defined stereocentres

More details:

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

(3α,5β,8ξ,9ξ,12α,14ξ,17ξ,20ξ)-3-(Benzoyloxy)-12-hydroxycholan-24-oate de méthyle [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3-(benzoyloxy)-12-hydroxy-, methyl ester, (3α,5β,8ξ,9ξ,12α,14ξ,17ξ,20ξ)- [ACD/Index Name]
Methyl (3α,5β,8ξ,9ξ,12α,14ξ,17ξ,20ξ)-3-(benzoyloxy)-12-hydroxycholan-24-oate [ACD/IUPAC Name]
Methyl-(3α,5β,8ξ,9ξ,12α,14ξ,17ξ,20ξ)-3-(benzoyloxy)-12-hydroxycholan-24-oat [German] [ACD/IUPAC 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: 589.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 180.8±19.4 °C
Index of Refraction: 1.558
Molar Refractivity: 144.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 8.04
ACD/LogD (pH 5.5): 6.94
ACD/BCF (pH 5.5): 111267.94
ACD/KOC (pH 5.5): 142485.27
ACD/LogD (pH 7.4): 6.94
ACD/BCF (pH 7.4): 111267.94
ACD/KOC (pH 7.4): 142485.27
Polar Surface Area: 73 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 446.8±5.0 cm3

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