ChemSpider 2D Image | (3S,5Z,7E,14xi,20R,24S)-9,10-Secocholesta-5,7,10-triene-3,24,25-triol | C27H44O3

(3S,5Z,7E,14ξ,20R,24S)-9,10-Secocholesta-5,7,10-triene-3,24,25-triol

  • Molecular FormulaC27H44O3
  • Average mass416.637 Da
  • Monoisotopic mass416.329041 Da
  • ChemSpider ID57497132

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(3S,5Z,7E,14ξ,20R,24S)-9,10-Secocholesta-5,7,10-trien-3,24,25-triol [German] [ACD/IUPAC Name]
(3S,5Z,7E,14ξ,20R,24S)-9,10-Secocholesta-5,7,10-triene-3,24,25-triol [ACD/IUPAC Name]
(3S,5Z,7E,14ξ,20R,24S)-9,10-Sécocholesta-5,7,10-triène-3,24,25-triol [French] [ACD/IUPAC Name]
2,3-Heptanediol, 2-methyl-6-[(1R,4E,7aR)-octahydro-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-7a-methyl-1H-inden-1-yl]-, (3S,6R)- [ACD/Index Name]
(24S)-24,25-Dihydroxyvitamin D3
(3S,6R)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
55700-58-8 [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: 571.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.6 mmHg at 25°C
    Enthalpy of Vaporization: 98.4±6.0 kJ/mol
    Flash Point: 241.5±20.5 °C
    Index of Refraction: 1.547
    Molar Refractivity: 124.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.85
    ACD/LogD (pH 5.5): 5.47
    ACD/BCF (pH 5.5): 8528.24
    ACD/KOC (pH 5.5): 22662.06
    ACD/LogD (pH 7.4): 5.47
    ACD/BCF (pH 7.4): 8528.24
    ACD/KOC (pH 7.4): 22662.06
    Polar Surface Area: 61 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 44.1±5.0 dyne/cm
    Molar Volume: 391.9±5.0 cm3

    Click to predict properties on the Chemicalize site


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