ChemSpider 2D Image | Methyl (5beta,14beta)-3,7,12-trioxocholan-24-oate | C25H36O5

Methyl (5β,14β)-3,7,12-trioxocholan-24-oate

  • Molecular FormulaC25H36O5
  • Average mass416.550 Da
  • Monoisotopic mass416.256287 Da
  • ChemSpider ID61754738

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(5β,14β)-3,7,12-Trioxocholan-24-oate de méthyle [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3,7,12-trioxo-, methyl ester, (5β,14β)- [ACD/Index Name]
Methyl (5β,14β)-3,7,12-trioxocholan-24-oate [ACD/IUPAC Name]
Methyl-(5β,14β)-3,7,12-trioxocholan-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: 536.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 229.8±30.2 °C
Index of Refraction: 1.518
Molar Refractivity: 111.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 79.93
ACD/KOC (pH 5.5): 800.90
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 79.93
ACD/KOC (pH 7.4): 800.90
Polar Surface Area: 78 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 368.7±3.0 cm3

Click to predict properties on the Chemicalize site


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