ChemSpider 2D Image | (3R,5Z,7E,14xi,20R)-1-Fluoro-9,10-secocholesta-5,7,10-triene-3,25-diol | C27H43FO2

(3R,5Z,7E,14ξ,20R)-1-Fluoro-9,10-secocholesta-5,7,10-triene-3,25-diol

  • Molecular FormulaC27H43FO2
  • Average mass418.628 Da
  • Monoisotopic mass418.324707 Da
  • ChemSpider ID57496137

  • 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

(3R,5Z,7E,14ξ,20R)-1-Fluor-9,10-secocholesta-5,7,10-trien-3,25-diol [German] [ACD/IUPAC Name]
(3R,5Z,7E,14ξ,20R)-1-Fluoro-9,10-secocholesta-5,7,10-triene-3,25-diol [ACD/IUPAC Name]
(3R,5Z,7E,14ξ,20R)-1-Fluoro-9,10-sécocholesta-5,7,10-triène-3,25-diol [French] [ACD/IUPAC Name]
1H-Indene-1-pentanol, 4-[(2Z)-2-[(5R)-3-fluoro-5-hydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-α,α,ε,7a-tetramethyl-, (εR,1R,4E,7aR)- [ACD/Index Name]
1-Fluoro-25-hydroxyvitamin 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: 531.2±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: 275.0±30.1 °C
Index of Refraction: 1.528
Molar Refractivity: 122.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.10
ACD/LogD (pH 5.5): 6.48
ACD/BCF (pH 5.5): 49635.20
ACD/KOC (pH 5.5): 79951.80
ACD/LogD (pH 7.4): 6.48
ACD/BCF (pH 7.4): 49635.20
ACD/KOC (pH 7.4): 79951.80
Polar Surface Area: 40 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 39.6±5.0 dyne/cm
Molar Volume: 399.5±5.0 cm3

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