ChemSpider 2D Image | Methyl (3beta,5beta,7alpha)-7-[(benzyloxy)methoxy]-3-hydroxy-4-oxocholan-24-oate | C33H48O6

Methyl (3β,5β,7α)-7-[(benzyloxy)methoxy]-3-hydroxy-4-oxocholan-24-oate

  • Molecular FormulaC33H48O6
  • Average mass540.731 Da
  • Monoisotopic mass540.345093 Da
  • ChemSpider ID9343801

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β,5β,7α)-7-[(Benzyloxy)méthoxy]-3-hydroxy-4-oxocholan-24-oate de méthyle [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3-hydroxy-4-oxo-7-[(phenylmethoxy)methoxy]-, methyl ester, (3β,5β,7α)- [ACD/Index Name]
Methyl (3β,5β,7α)-7-[(benzyloxy)methoxy]-3-hydroxy-4-oxocholan-24-oate [ACD/IUPAC Name]
Methyl-(3β,5β,7α)-7-[(benzyloxy)methoxy]-3-hydroxy-4-oxocholan-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: 620.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 189.6±23.6 °C
Index of Refraction: 1.555
Molar Refractivity: 150.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 16132.18
ACD/KOC (pH 5.5): 35764.64
ACD/LogD (pH 7.4): 5.84
ACD/BCF (pH 7.4): 16132.13
ACD/KOC (pH 7.4): 35764.53
Polar Surface Area: 82 Å2
Polarizability: 59.6±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 468.8±5.0 cm3

Click to predict properties on the Chemicalize site


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