ChemSpider 2D Image | (8xi,9xi,11beta,14xi)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl 3,3-dimethylbutanoate | C27H38O6

(8ξ,9ξ,11β,14ξ)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl 3,3-dimethylbutanoate

  • Molecular FormulaC27H38O6
  • Average mass458.587 Da
  • Monoisotopic mass458.266846 Da
  • ChemSpider ID21111748
  • defined stereocentres - 4 of 7 defined stereocentres


More details:






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

(8ξ,9ξ,11β,14ξ)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl 3,3-dimethylbutanoate [ACD/IUPAC Name]
(8ξ,9ξ,11β,14ξ)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl-3,3-dimethylbutanoat [German] [ACD/IUPAC Name]
3,3-Diméthylbutanoate de (8ξ,9ξ,11β,14ξ)-11,17-dihydroxy-3,20-dioxoprégna-1,4-dién-21-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3,3-dimethyl-, (8ξ,9ξ,11β,14ξ)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl ester [ACD/Index Name]
7681-14-3 [RN]
Prednisolone tebutate [JAN] [USP]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 606.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.4±6.0 kJ/mol
Flash Point: 197.7±25.0 °C
Index of Refraction: 1.569
Molar Refractivity: 123.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 535.30
ACD/KOC (pH 5.5): 3124.17
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 535.30
ACD/KOC (pH 7.4): 3124.13
Polar Surface Area: 101 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 377.5±5.0 cm3

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