ChemSpider 2D Image | 11,21-Dihydroxy-3,20-dioxopregna-1,4-dien-17-yl benzoate | C28H32O6

11,21-Dihydroxy-3,20-dioxopregna-1,4-dien-17-yl benzoate

  • Molecular FormulaC28H32O6
  • Average mass464.550 Da
  • Monoisotopic mass464.219879 Da
  • ChemSpider ID21229727

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

11,21-Dihydroxy-3,20-dioxopregna-1,4-dien-17-yl benzoate [ACD/IUPAC Name]
11,21-Dihydroxy-3,20-dioxopregna-1,4-dien-17-yl-benzoat [German] [ACD/IUPAC Name]
11β,17,21-Trihydroxypregna-1,4-diene-3,20-dione 17-benzoate
250-562-8 [EINECS]
31311-74-7 [RN]
Benzoate de 11,21-dihydroxy-3,20-dioxoprégna-1,4-dién-17-yle [French] [ACD/IUPAC Name]
Pregna-1,4-diene-3,20-dione, 17-(benzoyloxy)-11,21-dihydroxy- [ACD/Index Name]
Pregna-1,4-diene-3,20-dione, 17-(benzoyloxy)-11,21-dihydroxy-, (11β)-
11β,17,21-trihydroxypregna-1,4-diene-3,20-dione 17-benzoate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 641.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.5±3.0 kJ/mol
Flash Point: 213.0±25.0 °C
Index of Refraction: 1.623
Molar Refractivity: 125.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 393.52
ACD/KOC (pH 5.5): 2506.59
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 393.52
ACD/KOC (pH 7.4): 2506.58
Polar Surface Area: 101 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 355.0±5.0 cm3

Click to predict properties on the Chemicalize site


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