ChemSpider 2D Image | Methyl (3alpha,7alpha,8xi,12alpha,14xi,20R)-3,7,12-trihydroxycholan-24-oate | C25H42O5

Methyl (3α,7α,8ξ,12α,14ξ,20R)-3,7,12-trihydroxycholan-24-oate

  • Molecular FormulaC25H42O5
  • Average mass422.598 Da
  • Monoisotopic mass422.303223 Da
  • ChemSpider ID22871035

  • defined stereocentres - 8 of 11 defined stereocentres

More details:

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

(3α,7α,8ξ,12α,14ξ,20R)-3,7,12-Trihydroxycholan-24-oate de méthyle [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3,7,12-trihydroxy-, methyl ester, (3α,7α,8ξ,12α,14ξ,20R)- [ACD/Index Name]
Methyl (3α,7α,8ξ,12α,14ξ,20R)-3,7,12-trihydroxycholan-24-oate [ACD/IUPAC Name]
Methyl-(3α,7α,8ξ,12α,14ξ,20R)-3,7,12-trihydroxycholan-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: 541.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.2±6.0 kJ/mol
Flash Point: 174.9±23.6 °C
Index of Refraction: 1.540
Molar Refractivity: 116.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 79.71
ACD/KOC (pH 5.5): 799.28
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 79.71
ACD/KOC (pH 7.4): 799.28
Polar Surface Area: 87 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 370.2±3.0 cm3

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