ChemSpider 2D Image | Methyl (3alpha,5beta,6alpha,7alpha)-3-[(ethoxycarbonyl)oxy]-6,7-epoxycholan-24-oate | C28H44O6

Methyl (3α,5β,6α,7α)-3-[(ethoxycarbonyl)oxy]-6,7-epoxycholan-24-oate

  • Molecular FormulaC28H44O6
  • Average mass476.645 Da
  • Monoisotopic mass476.313782 Da
  • ChemSpider ID48063813

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3α,5β,6α,7α)-3-[(Éthoxycarbonyl)oxy]-6,7-époxycholan-24-oate de méthyle [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 6,7-epoxy-3-[(ethoxycarbonyl)oxy]-, methyl ester, (3α,5β,6α,7α)- [ACD/Index Name]
Methyl (3α,5β,6α,7α)-3-[(ethoxycarbonyl)oxy]-6,7-epoxycholan-24-oate [ACD/IUPAC Name]
Methyl-(3α,5β,6α,7α)-3-[(ethoxycarbonyl)oxy]-6,7-epoxycholan-24-oat [German] [ACD/IUPAC Name]
(3α,5β,6α,7α)-6,7-Epoxy-3-[(ethoxycarbonyl)oxy]cholan-24-oic Acid Methyl Ester
125112-76-7 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 552.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 232.8±25.4 °C
Index of Refraction: 1.528
Molar Refractivity: 128.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.72
ACD/LogD (pH 5.5): 6.03
ACD/BCF (pH 5.5): 22542.03
ACD/KOC (pH 5.5): 45442.09
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 22542.03
ACD/KOC (pH 7.4): 45442.09
Polar Surface Area: 74 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 43.3±5.0 dyne/cm
Molar Volume: 417.1±5.0 cm3

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