ChemSpider 2D Image | Methyl (3alpha,5beta)-3-hydroxy-7,12-dioxocholan-24-oate | C25H38O5

Methyl (3α,5β)-3-hydroxy-7,12-dioxocholan-24-oate

  • Molecular FormulaC25H38O5
  • Average mass418.566 Da
  • Monoisotopic mass418.271912 Da
  • ChemSpider ID44208946

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3α,5β)-3-Hydroxy-7,12-dioxocholan-24-oate de méthyle [French] [ACD/IUPAC Name]
10538-66-6 [RN]
Cholan-24-oic acid, 3-hydroxy-7,12-dioxo-, methyl ester, (3α,5β)- [ACD/Index Name]
Methyl (3α,5β)-3-hydroxy-7,12-dioxocholan-24-oate [ACD/IUPAC Name]
methyl (4R)-4-[(1R,3aS,3bR,5aS,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethyl-4,11-dioxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate
Methyl-(3α,5β)-3-hydroxy-7,12-dioxocholan-24-oat [German] [ACD/IUPAC Name]
(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-7,12-dioxo-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoic acid methyl ester
5-β-CHOLANIC ACID-3-α-OL-7,12-DIONE METHYL ESTER
7,12 Diketolithocholic acid methyl ester
CS-14994
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 538.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.2 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±6.0 kJ/mol
    Flash Point: 175.4±23.6 °C
    Index of Refraction: 1.525
    Molar Refractivity: 113.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 246.59
    ACD/KOC (pH 5.5): 1793.82
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 246.59
    ACD/KOC (pH 7.4): 1793.82
    Polar Surface Area: 81 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 369.2±3.0 cm3

    Click to predict properties on the Chemicalize site


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