ChemSpider 2D Image | (3S,5Z,7E,14xi)-22-Fluoro-9,10-secocholesta-5,7,10-trien-3-ol | C27H43FO

(3S,5Z,7E,14ξ)-22-Fluoro-9,10-secocholesta-5,7,10-trien-3-ol

  • Molecular FormulaC27H43FO
  • Average mass402.628 Da
  • Monoisotopic mass402.329803 Da
  • ChemSpider ID57496199

  • 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

(3S,5Z,7E,14ξ)-22-Fluor-9,10-secocholesta-5,7,10-trien-3-ol [German] [ACD/IUPAC Name]
(3S,5Z,7E,14ξ)-22-Fluoro-9,10-secocholesta-5,7,10-trien-3-ol [ACD/IUPAC Name]
(3S,5Z,7E,14ξ)-22-Fluoro-9,10-sécocholesta-5,7,10-trién-3-ol [French] [ACD/IUPAC Name]
Cyclohexanol, 3-[(2E)-2-[(1R,7aR)-1-[(1S)-2-fluoro-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1S,3Z)- [ACD/Index Name]
22-Fluorovitamin D3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 505.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.2±6.0 kJ/mol
Flash Point: 311.8±16.2 °C
Index of Refraction: 1.515
Molar Refractivity: 121.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.76
ACD/LogD (pH 5.5): 7.97
ACD/BCF (pH 5.5): 670285.19
ACD/KOC (pH 5.5): 515236.44
ACD/LogD (pH 7.4): 7.97
ACD/BCF (pH 7.4): 670285.19
ACD/KOC (pH 7.4): 515236.44
Polar Surface Area: 20 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 36.1±5.0 dyne/cm
Molar Volume: 402.5±5.0 cm3

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