ChemSpider 2D Image | Methyl (4alpha,5alpha,8alpha)-3-hydroxy-4,14-dimethyl-8,9-epoxycholest-2-ene-2-carboxylate | C31H50O4

Methyl (4α,5α,8α)-3-hydroxy-4,14-dimethyl-8,9-epoxycholest-2-ene-2-carboxylate

  • Molecular FormulaC31H50O4
  • Average mass486.726 Da
  • Monoisotopic mass486.370911 Da
  • ChemSpider ID10484318

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(4α,5α,8α)-3-Hydroxy-4,14-diméthyl-8,9-époxycholest-2-ène-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Cholest-2-ene-2-carboxylic acid, 8,9-epoxy-3-hydroxy-4,14-dimethyl-, methyl ester, (4α,5α,8α)- [ACD/Index Name]
Methyl (4α,5α,8α)-3-hydroxy-4,14-dimethyl-8,9-epoxycholest-2-ene-2-carboxylate [ACD/IUPAC Name]
Methyl-(4α,5α,8α)-3-hydroxy-4,14-dimethyl-8,9-epoxycholest-2-en-2-carboxylat [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: 555.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.2±6.0 kJ/mol
Flash Point: 168.6±23.6 °C
Index of Refraction: 1.540
Molar Refractivity: 139.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.91
ACD/LogD (pH 5.5): 6.52
ACD/BCF (pH 5.5): 30029.24
ACD/KOC (pH 5.5): 28250.46
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 518.02
ACD/KOC (pH 7.4): 487.33
Polar Surface Area: 59 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 42.6±5.0 dyne/cm
Molar Volume: 445.7±5.0 cm3

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