ChemSpider 2D Image | 4-{[(6alpha,11beta)-11,21-Dihydroxy-6-methyl-3,20-dioxo(9,11,12,12-~2~H_4_)pregna-1,4-dien-17-yl]oxy}-4-oxobutanoic acid | C26H30D4O8

4-{[(6α,11β)-11,21-Dihydroxy-6-methyl-3,20-dioxo(9,11,12,12-2H4)pregna-1,4-dien-17-yl]oxy}-4-oxobutanoic acid

  • Molecular FormulaC26H30D4O8
  • Average mass478.568 Da
  • Monoisotopic mass478.250488 Da
  • ChemSpider ID58783592

  • defined stereocentres - 8 of 8 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

4-{[(6α,11β)-11,21-Dihydroxy-6-methyl-3,20-dioxo(9,11,12,12-2H4)pregna-1,4-dien-17-yl]oxy}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[(6α,11β)-11,21-Dihydroxy-6-methyl-3,20-dioxo(9,11,12,12-2H4)pregna-1,4-dien-17-yl]oxy}-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[(6α,11β)-11,21-dihydroxy-6-méthyl-3,20-dioxo(9,11,12,12-2H4)prégna-1,4-dién-17-yl]oxy}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(6α,11β)-11,21-dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-17-yl-9,11,12,12-d4] 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: 679.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.1±6.0 kJ/mol
Flash Point: 226.9±25.0 °C
Index of Refraction: 1.593
Molar Refractivity: 120.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 1.39
ACD/KOC (pH 5.5): 21.02
ACD/LogD (pH 7.4): -0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 61.5±5.0 dyne/cm
Molar Volume: 355.6±5.0 cm3

Click to predict properties on the Chemicalize site


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