ChemSpider 2D Image | 4-{[(3S,5Z,7E)-25-Hydroxy-9,10-secocholesta-5,7,10-trien-3-yl]oxy}-4-oxobutanoic acid | C31H48O5

4-{[(3S,5Z,7E)-25-Hydroxy-9,10-secocholesta-5,7,10-trien-3-yl]oxy}-4-oxobutanoic acid

  • Molecular FormulaC31H48O5
  • Average mass500.710 Da
  • Monoisotopic mass500.350189 Da
  • ChemSpider ID48060849

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4-{[(3S,5Z,7E)-25-Hydroxy-9,10-secocholesta-5,7,10-trien-3-yl]oxy}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[(3S,5Z,7E)-25-Hydroxy-9,10-secocholesta-5,7,10-trien-3-yl]oxy}-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[(3S,5Z,7E)-25-hydroxy-9,10-sécocholesta-5,7,10-trién-3-yl]oxy}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(1S,3Z)-4-methylene-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]cyclohexyl] ester [ACD/Index Name]
25-hydroxyvitamin D3 3-hemisuccinate
3-heMisuccinate-25-hydroxyvitaMin D3
69511-19-9 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 632.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.2 mmHg at 25°C
    Enthalpy of Vaporization: 107.1±6.0 kJ/mol
    Flash Point: 196.2±23.6 °C
    Index of Refraction: 1.538
    Molar Refractivity: 143.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 2
    ACD/LogP: 7.91
    ACD/LogD (pH 5.5): 6.02
    ACD/BCF (pH 5.5): 11712.95
    ACD/KOC (pH 5.5): 13493.91
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 187.13
    ACD/KOC (pH 7.4): 215.58
    Polar Surface Area: 84 Å2
    Polarizability: 56.8±0.5 10-24cm3
    Surface Tension: 44.9±5.0 dyne/cm
    Molar Volume: 458.0±5.0 cm3

    Click to predict properties on the Chemicalize site


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