ChemSpider 2D Image | Methyl (3alpha,5beta)-3-(benzoyloxy)-11-[(ethoxycarbonyl)amino]-12-oxochol-9(11)-en-24-oate | C35H47NO7

Methyl (3α,5β)-3-(benzoyloxy)-11-[(ethoxycarbonyl)amino]-12-oxochol-9(11)-en-24-oate

  • Molecular FormulaC35H47NO7
  • Average mass593.750 Da
  • Monoisotopic mass593.335266 Da
  • ChemSpider ID8874056

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3α,5β)-3-(Benzoyloxy)-11-[(éthoxycarbonyl)amino]-12-oxochol-9(11)-én-24-oate de méthyle [French] [ACD/IUPAC Name]
Chol-9(11)-en-24-oic acid, 3-(benzoyloxy)-11-[(ethoxycarbonyl)amino]-12-oxo-, methyl ester, (3α,5β)- [ACD/Index Name]
Methyl (3α,5β)-3-(benzoyloxy)-11-[(ethoxycarbonyl)amino]-12-oxochol-9(11)-en-24-oate [ACD/IUPAC Name]
Methyl-(3α,5β)-3-(benzoyloxy)-11-[(ethoxycarbonyl)amino]-12-oxochol-9(11)-en-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: 671.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 359.9±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 161.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 8.30
ACD/LogD (pH 5.5): 6.91
ACD/BCF (pH 5.5): 105245.36
ACD/KOC (pH 5.5): 136909.05
ACD/LogD (pH 7.4): 6.90
ACD/BCF (pH 7.4): 102686.13
ACD/KOC (pH 7.4): 133579.86
Polar Surface Area: 108 Å2
Polarizability: 64.0±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 496.4±5.0 cm3

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