ChemSpider 2D Image | (5alpha,6alpha,8xi,9xi,10xi,13xi,14xi,17xi)-5,6-Epoxycholestane-3-carbonitrile | C28H45NO

(5α,6α,8ξ,9ξ,10ξ,13ξ,14ξ,17ξ)-5,6-Epoxycholestane-3-carbonitrile

  • Molecular FormulaC28H45NO
  • Average mass411.663 Da
  • Monoisotopic mass411.350128 Da
  • ChemSpider ID22889426
  • defined stereocentres - 3 of 10 defined stereocentres


More details:






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

(5α,6α,8ξ,9ξ,10ξ,13ξ,14ξ,17ξ)-5,6-Epoxycholestan-3-carbonitril [German] [ACD/IUPAC Name]
(5α,6α,8ξ,9ξ,10ξ,13ξ,14ξ,17ξ)-5,6-Epoxycholestane-3-carbonitrile [ACD/IUPAC Name]
(5α,6α,8ξ,9ξ,10ξ,13ξ,14ξ,17ξ)-5,6-Époxycholestane-3-carbonitrile [French] [ACD/IUPAC Name]
Cholestane-3-carbonitrile, 5,6-epoxy-, (5α,6α,8ξ,9ξ,10ξ,13ξ,14ξ,17ξ)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 515.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 212.8±19.3 °C
Index of Refraction: 1.529
Molar Refractivity: 123.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.28
ACD/LogD (pH 5.5): 7.24
ACD/BCF (pH 5.5): 186477.75
ACD/KOC (pH 5.5): 206201.11
ACD/LogD (pH 7.4): 7.24
ACD/BCF (pH 7.4): 186477.75
ACD/KOC (pH 7.4): 206201.11
Polar Surface Area: 36 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 40.5±5.0 dyne/cm
Molar Volume: 398.9±5.0 cm3

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