ChemSpider 2D Image | 4-({(8xi,9xi,11alpha,14xi)-11-[(3,3-Dimethylbutanoyl)oxy]-17-hydroxy-3,20-dioxopregna-1,4-dien-21-yl}oxy)-4-oxobutanoic acid | C31H42O9

4-({(8ξ,9ξ,11α,14ξ)-11-[(3,3-Dimethylbutanoyl)oxy]-17-hydroxy-3,20-dioxopregna-1,4-dien-21-yl}oxy)-4-oxobutanoic acid

  • Molecular FormulaC31H42O9
  • Average mass558.660 Da
  • Monoisotopic mass558.282898 Da
  • ChemSpider ID113736

  • defined stereocentres - 4 of 7 defined stereocentres

More details:

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

4-({(8ξ,9ξ,11α,14ξ)-11-[(3,3-Dimethylbutanoyl)oxy]-17-hydroxy-3,20-dioxopregna-1,4-dien-21-yl}oxy)-4-oxobutanoic acid [ACD/IUPAC Name]
4-({(8ξ,9ξ,11α,14ξ)-11-[(3,3-Dimethylbutanoyl)oxy]-17-hydroxy-3,20-dioxopregna-1,4-dien-21-yl}oxy)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-({(8ξ,9ξ,11α,14ξ)-11-[(3,3-diméthylbutanoyl)oxy]-17-hydroxy-3,20-dioxoprégna-1,4-dién-21-yl}oxy)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(8ξ,9ξ,11α,14ξ)-11-(3,3-dimethyl-1-oxobutoxy)-17-hydroxy-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: 1.3±0.1 g/cm3
Boiling Point: 707.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.2±6.0 kJ/mol
Flash Point: 223.9±26.4 °C
Index of Refraction: 1.567
Molar Refractivity: 144.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 50.11
ACD/KOC (pH 5.5): 255.84
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.18
Polar Surface Area: 144 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 441.3±5.0 cm3

Click to predict properties on the Chemicalize site


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