ChemSpider 2D Image | (3beta,5alpha,7alpha)-9-Cyano-7-[(methylsulfonyl)oxy]cholestan-3-yl acetate | C31H51NO5S

(3β,5α,7α)-9-Cyano-7-[(methylsulfonyl)oxy]cholestan-3-yl acetate

  • Molecular FormulaC31H51NO5S
  • Average mass549.805 Da
  • Monoisotopic mass549.348816 Da
  • ChemSpider ID19983518
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(3β,5α,7α)-9-Cyan-7-[(methylsulfonyl)oxy]cholestan-3-yl-acetat [German] [ACD/IUPAC Name]
(3β,5α,7α)-9-Cyano-7-[(methylsulfonyl)oxy]cholestan-3-yl acetate [ACD/IUPAC Name]
Acétate de (3β,5α,7α)-9-cyano-7-[(méthylsulfonyl)oxy]cholestan-3-yle [French] [ACD/IUPAC Name]
Cholestane-9-carbonitrile, 3-(acetyloxy)-7-((methylsulfonyl)oxy)-, (3β,5α,7α)-
Cholestane-9-carbonitrile, 3-(acetyloxy)-7-[(methylsulfonyl)oxy]-, (3β,5α,7α)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 637.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 339.5±31.5 °C
Index of Refraction: 1.526
Molar Refractivity: 149.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 7.73
ACD/LogD (pH 5.5): 7.25
ACD/BCF (pH 5.5): 191076.20
ACD/KOC (pH 5.5): 209828.09
ACD/LogD (pH 7.4): 7.25
ACD/BCF (pH 7.4): 191076.20
ACD/KOC (pH 7.4): 209828.09
Polar Surface Area: 102 Å2
Polarizability: 59.3±0.5 10-24cm3
Surface Tension: 44.8±5.0 dyne/cm
Molar Volume: 487.6±5.0 cm3

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