ChemSpider 2D Image | (1S,3R,5Z,7E,14xi,17xi)-9,10-Secocholesta-5,7,10-triene-1,3-diol | C27H44O2

(1S,3R,5Z,7E,14ξ,17ξ)-9,10-Secocholesta-5,7,10-triene-1,3-diol

  • Molecular FormulaC27H44O2
  • Average mass400.637 Da
  • Monoisotopic mass400.334137 Da
  • ChemSpider ID41756462

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(1S,3R,5Z,7E,14ξ,17ξ)-9,10-Secocholesta-5,7,10-trien-1,3-diol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E,14ξ,17ξ)-9,10-Secocholesta-5,7,10-triene-1,3-diol [ACD/IUPAC Name]
(1S,3R,5Z,7E,14ξ,17ξ)-9,10-Sécocholesta-5,7,10-triène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5Z)- [ACD/Index Name]
1-a-Hydroxycholecalciferol
1-a-Hydroxyvitamin D3
41294-56-8 [RN]
5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-Dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol
Alfacalcidol

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


Advertisement