ChemSpider 2D Image | (11beta,16alpha)-9-Fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl 2,2-dibutylhexanoate | C36H55FO6

(11β,16α)-9-Fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl 2,2-dibutylhexanoate

  • Molecular FormulaC36H55FO6
  • Average mass602.817 Da
  • Monoisotopic mass602.398254 Da
  • ChemSpider ID56744

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(11β,16α)-9-Fluor-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl-2,2-dibutylhexanoat [German] [ACD/IUPAC Name]
(11β,16α)-9-Fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl 2,2-dibutylhexanoate [ACD/IUPAC Name]
2,2-Dibutylhexanoate de (11β,16α)-9-fluoro-11,17-dihydroxy-16-méthyl-3,20-dioxoprégna-1,4-dién-21-yle [French] [ACD/IUPAC Name]
78901-95-8 [RN]
Hexanoic acid, 2,2-dibutyl-, (11β,16α)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl ester [ACD/Index Name]
C032201
dexamethasone 21-tributylacetate
DMTBA
Pregna-1,4-diene-3,20-dione, 21-((2,2-dibutyl-1-oxohexyl)oxy)-9-fluoro-11,17-dihydroxy-16-methyl-, (11β,16α)-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 684.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.8±6.0 kJ/mol
Flash Point: 367.9±31.5 °C
Index of Refraction: 1.540
Molar Refractivity: 165.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 8.97
ACD/LogD (pH 5.5): 7.27
ACD/BCF (pH 5.5): 196331.17
ACD/KOC (pH 5.5): 213942.70
ACD/LogD (pH 7.4): 7.27
ACD/BCF (pH 7.4): 196325.56
ACD/KOC (pH 7.4): 213936.59
Polar Surface Area: 101 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 527.3±5.0 cm3

Click to predict properties on the Chemicalize site


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