ChemSpider 2D Image | (3R,5Z,7E,23S)-9,10-Secocholesta-5,7,10-triene-3,23,25-triol | C27H44O3

(3R,5Z,7E,23S)-9,10-Secocholesta-5,7,10-triene-3,23,25-triol

  • Molecular FormulaC27H44O3
  • Average mass416.637 Da
  • Monoisotopic mass416.329041 Da
  • ChemSpider ID24850114

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3R,5Z,7E,23S)-9,10-Secocholesta-5,7,10-trien-3,23,25-triol [German] [ACD/IUPAC Name]
(3R,5Z,7E,23S)-9,10-Secocholesta-5,7,10-triene-3,23,25-triol [ACD/IUPAC Name]
(3R,5Z,7E,23S)-9,10-Sécocholesta-5,7,10-triène-3,23,25-triol [French] [ACD/IUPAC Name]
2,4-Heptanediol, 2-methyl-6-[(1R,3aS,4E,7aR)-octahydro-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-7a-methyl-1H-inden-1-yl]-, (4S)- [ACD/Index Name]
3β,23S,25-dihydroxyvitamin D3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 576.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.1±6.0 kJ/mol
Flash Point: 244.3±20.5 °C
Index of Refraction: 1.547
Molar Refractivity: 124.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9320.39
ACD/KOC (pH 5.5): 24149.64
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9320.39
ACD/KOC (pH 7.4): 24149.64
Polar Surface Area: 61 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 391.9±5.0 cm3

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