ChemSpider 2D Image | Methyl (5beta,7alpha,12alpha)-7,12-dihydroxychol-3-en-24-oate | C25H40O4

Methyl (5β,7α,12α)-7,12-dihydroxychol-3-en-24-oate

  • Molecular FormulaC25H40O4
  • Average mass404.583 Da
  • Monoisotopic mass404.292664 Da
  • ChemSpider ID28599938

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(5β,7α,12α)-7,12-Dihydroxychol-3-én-24-oate de méthyle [French] [ACD/IUPAC Name]
77731-11-4 [RN]
Chol-3-en-24-oic acid, 7,12-dihydroxy-, methyl ester, (5β,7α,12α)- [ACD/Index Name]
Methyl (5β,7α,12α)-7,12-dihydroxychol-3-en-24-oate [ACD/IUPAC Name]
Methyl-(5β,7α,12α)-7,12-dihydroxychol-3-en-24-oat [German] [ACD/IUPAC Name]
(R)-methyl 4-((5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
[77731-11-4] [RN]
Methyl 7a,12a-dihydroxy-5b-chol-3-enoate
MFCD23102416
PUBCHEM_14506728

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 506.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±6.0 kJ/mol
    Flash Point: 162.7±23.6 °C
    Index of Refraction: 1.535
    Molar Refractivity: 114.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 772.39
    ACD/KOC (pH 5.5): 4061.75
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 772.39
    ACD/KOC (pH 7.4): 4061.75
    Polar Surface Area: 67 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 366.5±3.0 cm3

    Click to predict properties on the Chemicalize site


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