ChemSpider 2D Image | Methyl (3alpha,5beta,6alpha,12alpha)-12-acetoxy-3,6-dihydroxy-7-oxocholan-24-oate | C27H42O7

Methyl (3α,5β,6α,12α)-12-acetoxy-3,6-dihydroxy-7-oxocholan-24-oate

  • Molecular FormulaC27H42O7
  • Average mass478.618 Da
  • Monoisotopic mass478.293060 Da
  • ChemSpider ID57620700
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(3α,5β,6α,12α)-12-Acétoxy-3,6-dihydroxy-7-oxocholan-24-oate de méthyle [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 12-(acetyloxy)-3,6-dihydroxy-7-oxo-, methyl ester, (3α,5β,6α,12α)- [ACD/Index Name]
Methyl (3α,5β,6α,12α)-12-acetoxy-3,6-dihydroxy-7-oxocholan-24-oate [ACD/IUPAC Name]
Methyl-(3α,5β,6α,12α)-12-acetoxy-3,6-dihydroxy-7-oxocholan-24-oat [German] [ACD/IUPAC Name]
133181-56-3 [RN]
methyl 12?-acetoxy-3?,6?-dihydroxy-7-oxo-5?-cholanoate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 581.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.9±6.0 kJ/mol
Flash Point: 185.0±23.6 °C
Index of Refraction: 1.542
Molar Refractivity: 125.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.21
ACD/KOC (pH 5.5): 1227.92
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.21
ACD/KOC (pH 7.4): 1227.91
Polar Surface Area: 110 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 399.2±5.0 cm3

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