ChemSpider 2D Image | Cyanomethyl (6alpha,8xi,11beta,14xi,16alpha,17alpha)-17-[(4-cyanobenzoyl)oxy]-6,9-difluoro-11-hydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carboxylate | C31H30F2N2O6

Cyanomethyl (6α,8ξ,11β,14ξ,16α,17α)-17-[(4-cyanobenzoyl)oxy]-6,9-difluoro-11-hydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carboxylate

  • Molecular FormulaC31H30F2N2O6
  • Average mass564.576 Da
  • Monoisotopic mass564.207214 Da
  • ChemSpider ID9573810

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(6α,8ξ,11β,14ξ,16α,17α)-17-[(4-Cyanobenzoyl)oxy]-6,9-difluoro-11-hydroxy-16-méthyl-3-oxoandrosta-1,4-diène-17-carboxylate de cyanométhyle [French] [ACD/IUPAC Name]
Androsta-1,4-diene-17-carboxylic acid, 17-[(4-cyanobenzoyl)oxy]-6,9-difluoro-11-hydroxy-16-methyl-3-oxo-, cyanomethyl ester, (6α,8ξ,11β,14ξ,16α,17α)- [ACD/Index Name]
Cyanmethyl-(6α,8ξ,11β,14ξ,16α,17α)-17-[(4-cyanbenzoyl)oxy]-6,9-difluor-11-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17-carboxylat [German] [ACD/IUPAC Name]
Cyanomethyl (6α,8ξ,11β,14ξ,16α,17α)-17-[(4-cyanobenzoyl)oxy]-6,9-difluoro-11-hydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carboxylate [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 718.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.2±3.0 kJ/mol
Flash Point: 388.2±32.9 °C
Index of Refraction: 1.597
Molar Refractivity: 139.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 271.52
ACD/KOC (pH 5.5): 1921.86
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 271.52
ACD/KOC (pH 7.4): 1921.84
Polar Surface Area: 137 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 60.7±5.0 dyne/cm
Molar Volume: 409.2±5.0 cm3

Click to predict properties on the Chemicalize site


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