ChemSpider 2D Image | 4-{[(3S,5Z,7E,24R)-24,25-Dihydroxy-9,10-secocholesta-5,7,10-trien-3-yl]oxy}-4-oxobutanoic acid | C31H48O6

4-{[(3S,5Z,7E,24R)-24,25-Dihydroxy-9,10-secocholesta-5,7,10-trien-3-yl]oxy}-4-oxobutanoic acid

  • Molecular FormulaC31H48O6
  • Average mass516.709 Da
  • Monoisotopic mass516.345093 Da
  • ChemSpider ID48061115

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

4-{[(3S,5Z,7E,24R)-24,25-Dihydroxy-9,10-secocholesta-5,7,10-trien-3-yl]oxy}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[(3S,5Z,7E,24R)-24,25-Dihydroxy-9,10-secocholesta-5,7,10-trien-3-yl]oxy}-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[(3S,5Z,7E,24R)-24,25-dihydroxy-9,10-sécocholesta-5,7,10-trién-3-yl]oxy}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,4R)-4,5-dihydroxy-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylenecyclohexyl] ester [ACD/Index Name]
24,25-Dihydroxy Vitamin D3 3-Hemisuccinate
4-(((S,Z)-3-((E)-2-((1R,3aS,7aR)-1-((2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-ylidene)ethylidene)-4-methylenecyclohexyl)oxy)-4-oxobutanoic acid
76763-28-5 [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: 671.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.7 mmHg at 25°C
    Enthalpy of Vaporization: 112.9±6.0 kJ/mol
    Flash Point: 210.3±25.0 °C
    Index of Refraction: 1.548
    Molar Refractivity: 144.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 2
    ACD/LogP: 6.22
    ACD/LogD (pH 5.5): 4.66
    ACD/BCF (pH 5.5): 1088.20
    ACD/KOC (pH 5.5): 2463.05
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 17.39
    ACD/KOC (pH 7.4): 39.35
    Polar Surface Area: 104 Å2
    Polarizability: 57.4±0.5 10-24cm3
    Surface Tension: 48.1±5.0 dyne/cm
    Molar Volume: 455.9±5.0 cm3

    Click to predict properties on the Chemicalize site


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