ChemSpider 2D Image | Methyl (3alpha,5beta,7alpha,12alpha)-7,12-diacetoxy-3-(2-hydroxyethoxy)cholan-24-oate | C31H50O8

Methyl (3α,5β,7α,12α)-7,12-diacetoxy-3-(2-hydroxyethoxy)cholan-24-oate

  • Molecular FormulaC31H50O8
  • Average mass550.724 Da
  • Monoisotopic mass550.350586 Da
  • ChemSpider ID17348950

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3α,5β,7α,12α)-7,12-Diacétoxy-3-(2-hydroxyéthoxy)cholan-24-oate de méthyle [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 7,12-bis(acetyloxy)-3-(2-hydroxyethoxy)-, methyl ester, (3α,5β,7α,12α)- [ACD/Index Name]
Methyl (3α,5β,7α,12α)-7,12-diacetoxy-3-(2-hydroxyethoxy)cholan-24-oate [ACD/IUPAC Name]
Methyl-(3α,5β,7α,12α)-7,12-diacetoxy-3-(2-hydroxyethoxy)cholan-24-oat [German] [ACD/IUPAC 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: 602.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.8±6.0 kJ/mol
Flash Point: 182.0±25.0 °C
Index of Refraction: 1.523
Molar Refractivity: 146.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2974.24
ACD/KOC (pH 5.5): 10661.98
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2974.24
ACD/KOC (pH 7.4): 10661.98
Polar Surface Area: 108 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 478.2±5.0 cm3

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