ChemSpider 2D Image | (3R,5Z,7E,14xi,17xi)-26,26,26,27,27-Pentafluoro-27-methoxy-9,10-secocholesta-5,7,10-triene-1,3-diol | C28H41F5O3

(3R,5Z,7E,14ξ,17ξ)-26,26,26,27,27-Pentafluoro-27-methoxy-9,10-secocholesta-5,7,10-triene-1,3-diol

  • Molecular FormulaC28H41F5O3
  • Average mass520.615 Da
  • Monoisotopic mass520.297607 Da
  • ChemSpider ID4943475
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 7 defined stereocentres


More details:






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

(3R,5Z,7E,14ξ,17ξ)-26,26,26,27,27-Pentafluor-27-methoxy-9,10-secocholesta-5,7,10-trien-1,3-diol [German] [ACD/IUPAC Name]
(3R,5Z,7E,14ξ,17ξ)-26,26,26,27,27-Pentafluoro-27-methoxy-9,10-secocholesta-5,7,10-triene-1,3-diol [ACD/IUPAC Name]
(3R,5Z,7E,14ξ,17ξ)-26,26,26,27,27-Pentafluoro-27-méthoxy-9,10-sécocholesta-5,7,10-triène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(7aR)-1-[(1R)-5-(difluoromethoxymethyl)-6,6,6-trifluoro-1-methylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,5Z)- [ACD/Index Name]
119839-97-3 [RN]
26,26,26,27,27-Pentafluoro-1-hydroxy-27-methoxyvitamin D3
Pfhmv-D3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 539.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 93.9±6.0 kJ/mol
Flash Point: 230.5±26.6 °C
Index of Refraction: 1.499
Molar Refractivity: 129.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.41
ACD/LogD (pH 5.5): 6.93
ACD/BCF (pH 5.5): 109672.25
ACD/KOC (pH 5.5): 141019.64
ACD/LogD (pH 7.4): 6.93
ACD/BCF (pH 7.4): 109672.25
ACD/KOC (pH 7.4): 141019.64
Polar Surface Area: 50 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 37.4±5.0 dyne/cm
Molar Volume: 442.2±5.0 cm3

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