ChemSpider 2D Image | (1S,3R,5E,7E,22E,24S)-9,10-Secoergosta-5,7,10,22-tetraene-1,3-diol | C28H44O2

(1S,3R,5E,7E,22E,24S)-9,10-Secoergosta-5,7,10,22-tetraene-1,3-diol

  • Molecular FormulaC28H44O2
  • Average mass412.648 Da
  • Monoisotopic mass412.334137 Da
  • ChemSpider ID24747376

  • 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,24S)-9,10-Secoergosta-5,7,10,22-tetraen-1,3-diol [German] [ACD/IUPAC Name]
(1S,3R,5E,7E,22E,24S)-9,10-Secoergosta-5,7,10,22-tetraene-1,3-diol [ACD/IUPAC Name]
(1S,3R,5E,7E,22E,24S)-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,4S)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5E)- [ACD/Index Name]
(1R,3S,E)-5-((E)-2-((1R,3aS,7aR)-1-((2R,5S,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
Doxercalciferol (Hectorol)

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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