ChemSpider 2D Image | 3-({[(9beta,10alpha,11beta,13alpha,16beta,17alpha)-9-Fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl]oxy}carbonyl)benzenesulfonic acid | C29H33FO9S

3-({[(9β,10α,11β,13α,16β,17α)-9-Fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl]oxy}carbonyl)benzenesulfonic acid

  • Molecular FormulaC29H33FO9S
  • Average mass576.630 Da
  • Monoisotopic mass576.182922 Da
  • ChemSpider ID5365545

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

3-({[(9β,10α,11β,13α,16β,17α)-9-Fluor-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl]oxy}carbonyl)benzolsulfonsäure [German] [ACD/IUPAC Name]
3-({[(9β,10α,11β,13α,16β,17α)-9-Fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl]oxy}carbonyl)benzenesulfonic acid [ACD/IUPAC Name]
Acide 3-({[(9β,10α,11β,13α,16β,17α)-9-fluoro-11,17-dihydroxy-16-méthyl-3,20-dioxoprégna-1,4-dién-21-yl]oxy}carbonyl)benzènesulfonique [French] [ACD/IUPAC Name]
Benzoic acid, 3-sulfo-, 1-[(9β,10α,11β,13α,16β,17α)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl] ester [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.635
Molar Refractivity: 140.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.09
ACD/LogD (pH 5.5): -1.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 164 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 69.0±5.0 dyne/cm
Molar Volume: 391.9±5.0 cm3

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