ChemSpider 2D Image | Pregna-1,4-diene-3,20-dione, 21-[[(6-carboxy-3-cyclohexen-1-yl)carbonyl]oxy]-11,17-dihydroxy-, (11β)- | C29H36O8

Pregna-1,4-diene-3,20-dione, 21-[[(6-carboxy-3-cyclohexen-1-yl)carbonyl]oxy]-11,17-dihydroxy-, (11β)-

  • Molecular FormulaC29H36O8
  • Average mass512.591 Da
  • Monoisotopic mass512.241028 Da
  • ChemSpider ID93037

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

4-Cyclohexene-1,2-dicarboxylic acid, mono[(11β)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl] ester [ACD/Index Name]
6-({[(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl]oxy}carbonyl)-3-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
6-({[(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl]oxy}carbonyl)-3-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
Acide 6-({[(11β)-11,17-dihydroxy-3,20-dioxoprégna-1,4-dién-21-yl]oxy}carbonyl)-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
Pregna-1,4-diene-3,20-dione, 21-[[(6-carboxy-3-cyclohexen-1-yl)carbonyl]oxy]-11,17-dihydroxy-, (11β)-
10059-14-0 [RN]
11β,17-Dihydroxypregna-1,4-diene-3,20-dione 21-((6-carboxycyclohex-3-en-1-yl)formate)
Prednisolone tetrahydrophthalate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 721.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 120.4±6.0 kJ/mol
Flash Point: 237.3±26.4 °C
Index of Refraction: 1.615
Molar Refractivity: 132.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 3.53
ACD/KOC (pH 5.5): 36.55
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 64.0±5.0 dyne/cm
Molar Volume: 379.0±5.0 cm3

Click to predict properties on the Chemicalize site


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