ChemSpider 2D Image | 4-{[(9beta,11beta,14beta)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoic acid | C25H34O8

4-{[(9β,11β,14β)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoic acid

  • Molecular FormulaC25H34O8
  • Average mass462.533 Da
  • Monoisotopic mass462.225372 Da
  • ChemSpider ID34449989

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

4-{[(9β,11β,14β)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[(9β,11β,14β)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[(9β,11β,14β)-11,17-dihydroxy-3,20-dioxoprégn-4-én-21-yl]oxy}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(9β,11β,14β)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl] ester [ACD/Index Name]

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

NSC 7576 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 685.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 115.0±6.0 kJ/mol
Flash Point: 231.1±25.0 °C
Index of Refraction: 1.587
Molar Refractivity: 116.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 16.01
ACD/LogD (pH 7.4): -1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 345.6±5.0 cm3

Click to predict properties on the Chemicalize site


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