ChemSpider 2D Image | (3S,5Z,7E,14xi,22E)-9,10-Secoergosta-5,7,10,22-tetraene-3,25-diol | C28H44O2

(3S,5Z,7E,14ξ,22E)-9,10-Secoergosta-5,7,10,22-tetraene-3,25-diol

  • Molecular FormulaC28H44O2
  • Average mass412.648 Da
  • Monoisotopic mass412.334137 Da
  • ChemSpider ID23954933

  • 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,22E)-9,10-Secoergosta-5,7,10,22-tetraen-3,25-diol [German] [ACD/IUPAC Name]
(3S,5Z,7E,14ξ,22E)-9,10-Secoergosta-5,7,10,22-tetraene-3,25-diol [ACD/IUPAC Name]
(3S,5Z,7E,14ξ,22E)-9,10-Sécoergosta-5,7,10,22-tétraène-3,25-diol [French] [ACD/IUPAC Name]
Cyclohexanol, 4-methylene-3-[(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]-, (1S,3Z)- [ACD/Index Name]
(1S,3Z)-3-{2-[(1R,4E,7aR)-1-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
(1S,Z)-3-(2-((1R,7aR,E)-1-((2R,5S,E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexan-1-ol
25-hydoxyergocalciferol
25-Hydroxyvitamin D2
3-{2-[1-(5-Hydroxy-1,4,5-trimethyl-hex-2-enyl)-7a-methyl-octahydro-inden-4-ylidene]-ethylidene}-4-methylene-cyclohexanol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 542.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.3±6.0 kJ/mol
Flash Point: 225.9±21.4 °C
Index of Refraction: 1.543
Molar Refractivity: 127.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.56
ACD/LogD (pH 5.5): 6.73
ACD/BCF (pH 5.5): 76584.77
ACD/KOC (pH 5.5): 109056.02
ACD/LogD (pH 7.4): 6.73
ACD/BCF (pH 7.4): 76584.77
ACD/KOC (pH 7.4): 109056.02
Polar Surface Area: 40 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 40.7±5.0 dyne/cm
Molar Volume: 404.1±5.0 cm3

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