ChemSpider 2D Image | Methyl (3alpha,5beta)-3-(benzoyloxy)-12-oxocholan-24-oate | C32H44O5

Methyl (3α,5β)-3-(benzoyloxy)-12-oxocholan-24-oate

  • Molecular FormulaC32H44O5
  • Average mass508.689 Da
  • Monoisotopic mass508.318878 Da
  • ChemSpider ID10286254

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3α,5β)-3-(Benzoyloxy)-12-oxocholan-24-oate de méthyle [French] [ACD/IUPAC Name]
17225-41-1 [RN]
Cholan-24-oic acid, 3-(benzoyloxy)-12-oxo-, methyl ester, (3α,5β)- [ACD/Index Name]
Methyl (3α,5β)-3-(benzoyloxy)-12-oxocholan-24-oate [ACD/IUPAC Name]
Methyl-(3α,5β)-3-(benzoyloxy)-12-oxocholan-24-oat [German] [ACD/IUPAC Name]
(3R,5R,8R,9S,10S,13R,14S,17R)-17-((R)-5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-3-yl benzoate
[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-Methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
5B-CHOLANIC ACID-3A-OL-12-ONE3-BENZOATE METHYL EST

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 587.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.7±3.0 kJ/mol
    Flash Point: 245.1±26.0 °C
    Index of Refraction: 1.553
    Molar Refractivity: 142.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: 7.46
    ACD/LogD (pH 5.5): 6.56
    ACD/BCF (pH 5.5): 57239.42
    ACD/KOC (pH 5.5): 88540.05
    ACD/LogD (pH 7.4): 6.56
    ACD/BCF (pH 7.4): 57239.42
    ACD/KOC (pH 7.4): 88540.05
    Polar Surface Area: 70 Å2
    Polarizability: 56.6±0.5 10-24cm3
    Surface Tension: 46.2±5.0 dyne/cm
    Molar Volume: 445.7±5.0 cm3

    Click to predict properties on the Chemicalize site


    Advertisement