ChemSpider 2D Image | (1S,3R,5E,7E,17xi)-9,10-Secocholesta-5,7,10-triene-1,3-diol | C27H44O2

(1S,3R,5E,7E,17ξ)-9,10-Secocholesta-5,7,10-triene-1,3-diol

  • Molecular FormulaC27H44O2
  • Average mass400.637 Da
  • Monoisotopic mass400.334137 Da
  • ChemSpider ID29212157

  • 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

(1S,3R,5E,7E,17ξ)-9,10-Secocholesta-5,7,10-trien-1,3-diol [German] [ACD/IUPAC Name]
(1S,3R,5E,7E,17ξ)-9,10-Secocholesta-5,7,10-triene-1,3-diol [ACD/IUPAC Name]
(1S,3R,5E,7E,17ξ)-9,10-Sécocholesta-5,7,10-triène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5E)- [ACD/Index Name]
(1R,3S,5E)-5-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
(1R,3S,E)-5-((E)-2-((1R,3aS,7aR)-7a-methyl-1-((R)-6-methylheptan-2-yl)hexahydro-1H-inden-4(2H)-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol
(1R,3S,E)-5-((E)-2-((3AS,7AR)-7A-METHYL-1-((R)-6-METHYLHEPTAN-2-YL)DIHYDRO-1H-INDEN-4(2H,5H,6H,7H,7AH)-YLIDENE)ETHYLIDENE)-4-METHYLENECYCLOHEXANE-1,3-DIOL
1α-hydroxy-5,6-trans-vitamin d3
65445-14-9 [RN]
MFCD01684341

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 531.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.2 mmHg at 25°C
    Enthalpy of Vaporization: 92.8±6.0 kJ/mol
    Flash Point: 222.6±24.7 °C
    Index of Refraction: 1.534
    Molar Refractivity: 122.8±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 8.31
    ACD/LogD (pH 5.5): 7.58
    ACD/BCF (pH 5.5): 341337.16
    ACD/KOC (pH 5.5): 317853.03
    ACD/LogD (pH 7.4): 7.58
    ACD/BCF (pH 7.4): 341337.16
    ACD/KOC (pH 7.4): 317853.03
    Polar Surface Area: 40 Å2
    Polarizability: 48.7±0.5 10-24cm3
    Surface Tension: 40.3±5.0 dyne/cm
    Molar Volume: 394.8±5.0 cm3

    Click to predict properties on the Chemicalize site


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