ChemSpider 2D Image | 3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-oic Acid Methyl ester | C25H42O5

3α,7α,12α-Trihydroxy-5α-cholan-24-oic Acid Methyl ester

  • Molecular FormulaC25H42O5
  • Average mass422.598 Da
  • Monoisotopic mass422.303223 Da
  • ChemSpider ID22875483
  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3α,5α,7α,8ξ,12α)-3,7,12-Trihydroxycholan-24-oate de méthyle [French] [ACD/IUPAC Name]
(3α,5α,7α,8ξ,12α,20R)-3,7,12-Trihydroxycholan-24-oate de méthyle [French] [ACD/IUPAC Name]
3α,7α,12α-Trihydroxy-5α-cholan-24-oic Acid Methyl ester
Cholan-24-oic acid, 3,7,12-trihydroxy-, methyl ester, (3α,5α,7α,8ξ,12α)- [ACD/Index Name]
Cholan-24-oic acid, 3,7,12-trihydroxy-, methyl ester, (3α,5α,7α,8ξ,12α,20R)- [ACD/Index Name]
Methyl (3α,5α,7α,8ξ,12α)-3,7,12-trihydroxycholan-24-oate [ACD/IUPAC Name]
Methyl (3α,5α,7α,8ξ,12α,20R)-3,7,12-trihydroxycholan-24-oate [ACD/IUPAC Name]
Methyl-(3α,5α,7α,8ξ,12α)-3,7,12-trihydroxycholan-24-oat [German] [ACD/IUPAC Name]
Methyl-(3α,5α,7α,8ξ,12α,20R)-3,7,12-trihydroxycholan-24-oat [German] [ACD/IUPAC Name]
(R)-methyl 4-((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 541.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 94.2±6.0 kJ/mol
    Flash Point: 174.9±23.6 °C
    Index of Refraction: 1.540
    Molar Refractivity: 116.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 79.71
    ACD/KOC (pH 5.5): 799.28
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 79.71
    ACD/KOC (pH 7.4): 799.28
    Polar Surface Area: 87 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 370.2±3.0 cm3

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