ChemSpider 2D Image | (3S,5E,7Z)-9,10-Secocholesta-5,7,10-triene-3,25-diol | C27H44O2

(3S,5E,7Z)-9,10-Secocholesta-5,7,10-triene-3,25-diol

  • Molecular FormulaC27H44O2
  • Average mass400.637 Da
  • Monoisotopic mass400.334137 Da
  • ChemSpider ID24823377
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(3S,5E,7Z)-9,10-Secocholesta-5,7,10-trien-3,25-diol [German] [ACD/IUPAC Name]
(3S,5E,7Z)-9,10-Secocholesta-5,7,10-triene-3,25-diol [ACD/IUPAC Name]
(3S,5E,7Z)-9,10-Sécocholesta-5,7,10-triène-3,25-diol [French] [ACD/IUPAC Name]
1H-Indene-1-pentanol, octahydro-4-[(2E)-2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-α,α,ε,7a-tetramethyl-, (1R,3aS,4Z,7aR)- [ACD/Index Name]
1262843-45-7 [RN]
25-HYDROXYCHOLECALCIFEROL, 5-TRANS-
63283-36-3 [RN]
Calcifediol anhydrous
Calcifediol-d3

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 529.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.5±6.0 kJ/mol
Flash Point: 221.4±20.0 °C
Index of Refraction: 1.536
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: 7.53
ACD/LogD (pH 5.5): 7.00
ACD/BCF (pH 5.5): 122535.14
ACD/KOC (pH 5.5): 152670.42
ACD/LogD (pH 7.4): 7.00
ACD/BCF (pH 7.4): 122535.14
ACD/KOC (pH 7.4): 152670.42
Polar Surface Area: 40 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 40.6±5.0 dyne/cm
Molar Volume: 394.0±5.0 cm3

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