ChemSpider 2D Image | (1S,3R,5E,7E,14xi,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3,25-triol | C28H44O3

(1S,3R,5E,7E,14ξ,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3,25-triol

  • Molecular FormulaC28H44O3
  • Average mass428.647 Da
  • Monoisotopic mass428.329041 Da
  • ChemSpider ID60599290

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1S,3R,5E,7E,14ξ,22E)-9,10-Secoergosta-5,7,10,22-tetraen-1,3,25-triol [German] [ACD/IUPAC Name]
(1S,3R,5E,7E,14ξ,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3,25-triol [ACD/IUPAC Name]
(1S,3R,5E,7E,14ξ,22E)-9,10-Sécoergosta-5,7,10,22-tétraène-1,3,25-triol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,7aR)-octahydro-1-[(1R,2E,4S)-5-hydroxy-1,4,5-trimethyl-2-hexen-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5E)- [ACD/Index Name]
(1R,3S,E)-5-((E)-2-((1R,7aR)-1-((2R,5S,E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol
1α,25-dihydroxyvitamin d2
60133-18-8 [RN]
MFCD24369643 [MDL number]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 577.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.6 mmHg at 25°C
    Enthalpy of Vaporization: 99.3±6.0 kJ/mol
    Flash Point: 242.5±24.7 °C
    Index of Refraction: 1.554
    Molar Refractivity: 128.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.15
    ACD/LogD (pH 5.5): 5.63
    ACD/BCF (pH 5.5): 11272.62
    ACD/KOC (pH 5.5): 27671.23
    ACD/LogD (pH 7.4): 5.63
    ACD/BCF (pH 7.4): 11272.62
    ACD/KOC (pH 7.4): 27671.23
    Polar Surface Area: 61 Å2
    Polarizability: 51.1±0.5 10-24cm3
    Surface Tension: 44.0±5.0 dyne/cm
    Molar Volume: 402.0±5.0 cm3

    Click to predict properties on the Chemicalize site


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