ChemSpider 2D Image | Methyl (6alpha,9xi,11beta,16alpha,17beta)-6,9-difluoro-11,17-dihydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carboxylate | C22H28F2O5

Methyl (6α,9ξ,11β,16α,17β)-6,9-difluoro-11,17-dihydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carboxylate

  • Molecular FormulaC22H28F2O5
  • Average mass410.452 Da
  • Monoisotopic mass410.190491 Da
  • ChemSpider ID25948893
  • defined stereocentres - 8 of 9 defined stereocentres


More details:






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

(6α,9ξ,11β,16α,17β)-6,9-Difluoro-11,17-dihydroxy-16-méthyl-3-oxoandrosta-1,4-diène-17-carboxylate de méthyle [French] [ACD/IUPAC Name]
Androsta-1,4-diene-17-carboxylic acid, 6,9-difluoro-11,17-dihydroxy-16-methyl-3-oxo-, methyl ester, (6α,9ξ,11β,16α,17β)- [ACD/Index Name]
Methyl (6α,9ξ,11β,16α,17β)-6,9-difluoro-11,17-dihydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carboxylate [ACD/IUPAC Name]
Methyl-(6α,9ξ,11β,16α,17β)-6,9-difluor-11,17-dihydroxy-16-methyl-3-oxoandrosta-1,4-dien-17-carboxylat [German] [ACD/IUPAC Name]
(6a,11b,16a,17a)-6,9-Difluoro-11,17-dihydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carboxylic acid methyl ester
28416-84-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 508.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.7±6.0 kJ/mol
Flash Point: 261.6±30.1 °C
Index of Refraction: 1.561
Molar Refractivity: 100.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.68
ACD/KOC (pH 5.5): 314.79
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.68
ACD/KOC (pH 7.4): 314.78
Polar Surface Area: 84 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 310.5±5.0 cm3

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