ChemSpider 2D Image | (1S,3R,5E,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3-diol | C28H44O2

(1S,3R,5E,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3-diol

  • Molecular FormulaC28H44O2
  • Average mass412.648 Da
  • Monoisotopic mass412.334137 Da
  • ChemSpider ID23089677

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,3R,5E,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraen-1,3-diol [German] [ACD/IUPAC Name]
(1S,3R,5E,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3-diol [ACD/IUPAC Name]
(1S,3R,5E,7E,22E)-9,10-Sécoergosta-5,7,10,22-tétraène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5E)- [ACD/Index Name]
(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-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)-1-((2R,5R,E)-5,6-DIMETHYLHEPT-3-EN-2-YL)-7A-METHYLDIHYDRO-1H-INDEN-4(2H,5H,6H,7H,7AH)-YLIDENE)ETHYLIDENE)-4-METHYLENECYCLOHEXANE-1,3-DIOL
(1R,3S,E)-5-((E)-2-((1R,3aS,7aR)-1-((2R,5R,E)-5,6-dimethylhept-3-en-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol
(1S,3R,5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3-diol [ACD/IUPAC Name]
(1S,3R,5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3-diol; 1-α-hydroxyergocalciferol; 1-Hydroxyergocalciferol; 1-Hydroxyvitamin D2; 1α-hydroxyvitamin D2; 1??-Hydroxyergocalciferol; Doxercalciferol; Doxercalciferolum
1??-Hydroxyergocalciferol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 538.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±6.0 kJ/mol
    Flash Point: 224.0±24.7 °C
    Index of Refraction: 1.541
    Molar Refractivity: 127.3±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 8.15
    ACD/LogD (pH 5.5): 6.77
    ACD/BCF (pH 5.5): 82166.14
    ACD/KOC (pH 5.5): 114687.72
    ACD/LogD (pH 7.4): 6.77
    ACD/BCF (pH 7.4): 82166.14
    ACD/KOC (pH 7.4): 114687.72
    Polar Surface Area: 40 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 40.3±5.0 dyne/cm
    Molar Volume: 404.9±5.0 cm3

    Click to predict properties on the Chemicalize site


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