ChemSpider 2D Image | METHYL 7-KETOCHOLATE | C25H40O5

METHYL 7-KETOCHOLATE

  • Molecular FormulaC25H40O5
  • Average mass420.582 Da
  • Monoisotopic mass420.287567 Da
  • ChemSpider ID28290941

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3α,5β,12α)-3,12-Dihydroxy-7-oxocholan-24-oate de méthyle [French] [ACD/IUPAC Name]
10538-65-5 [RN]
Cholan-24-oic acid, 3,12-dihydroxy-7-oxo-, methyl ester, (3α,5β,12α)- [ACD/Index Name]
Methyl (3α,5β,12α)-3,12-dihydroxy-7-oxocholan-24-oate [ACD/IUPAC Name]
METHYL 7-KETOCHOLATE
Methyl-(3α,5β,12α)-3,12-dihydroxy-7-oxocholan-24-oat [German] [ACD/IUPAC Name]
(3α,5β,12α)-3,12-dihydroxy-7-oxocholan-24-oic acid methyl ester
3??,12??-diol-7-oxo-5??-24-cholanoic acid methyl ester
DS-6095
Methyl (3a,5b,12a)-3,12-dihydroxy-7-oxocholan-24-oate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

YZO7HX16N0 [DBID]
UNII:YZO7HX16N0 [DBID]
UNII-YZO7HX16N0 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 540.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 94.0±6.0 kJ/mol
    Flash Point: 175.2±23.6 °C
    Index of Refraction: 1.532
    Molar Refractivity: 114.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 127.42
    ACD/KOC (pH 5.5): 1118.24
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 127.42
    ACD/KOC (pH 7.4): 1118.24
    Polar Surface Area: 84 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 369.7±3.0 cm3

    Click to predict properties on the Chemicalize site


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