ChemSpider 2D Image | (5beta,11beta,17xi)-11,21-Dihydroxypregnane-3,20-dione | C21H32O4

(5β,11β,17ξ)-11,21-Dihydroxypregnane-3,20-dione

  • Molecular FormulaC21H32O4
  • Average mass348.476 Da
  • Monoisotopic mass348.230072 Da
  • ChemSpider ID24850104
  • defined stereocentres - 7 of 8 defined stereocentres


More details:






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

(5β,11β,17ξ)-11,21-Dihydroxypregnan-3,20-dion [German] [ACD/IUPAC Name]
(5β,11β,17ξ)-11,21-Dihydroxypregnane-3,20-dione [ACD/IUPAC Name]
(5β,11β,17ξ)-11,21-Dihydroxyprégnane-3,20-dione [French] [ACD/IUPAC Name]
Pregnane-3,20-dione, 11,21-dihydroxy-, (5β,11β,17ξ)- [ACD/Index Name]
(1S,2S,7R,10S,11S,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one
11b,21-Dihydroxy-5b-pregnane-3,20-dione
11β,21-Dihydroxy-5β-pregnane-3,20-dione
566-01-8 [RN]
5β-Pregnane-11β,21-diol-3,20-dione

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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 508.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.7±6.0 kJ/mol
Flash Point: 275.4±26.6 °C
Index of Refraction: 1.549
Molar Refractivity: 94.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.32
ACD/KOC (pH 5.5): 409.54
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.32
ACD/KOC (pH 7.4): 409.54
Polar Surface Area: 75 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 296.4±3.0 cm3

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