ChemSpider 2D Image | (9xi,11beta)-11,17,21-Trihydroxypregna-1,4-diene-3,20-dione | C21H28O5

(9ξ,11β)-11,17,21-Trihydroxypregna-1,4-diene-3,20-dione

  • Molecular FormulaC21H28O5
  • Average mass360.444 Da
  • Monoisotopic mass360.193665 Da
  • ChemSpider ID23975966
  • defined stereocentres - 6 of 7 defined stereocentres


More details:






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

(9ξ,11β)-11,17,21-Trihydroxypregna-1,4-dien-3,20-dion [German] [ACD/IUPAC Name]
(9ξ,11β)-11,17,21-Trihydroxypregna-1,4-diene-3,20-dione [ACD/IUPAC Name]
(9ξ,11β)-11,17,21-Trihydroxyprégna-1,4-diène-3,20-dione [French] [ACD/IUPAC Name]
Pregna-1,4-diene-3,20-dione, 11,17,21-trihydroxy-, (9ξ,11β)- [ACD/Index Name]
(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one
prednisolone [BAN] [INN] [JAN] [JP15] [USP] [Wiki]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 570.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.3±6.0 kJ/mol
Flash Point: 313.0±26.6 °C
Index of Refraction: 1.612
Molar Refractivity: 95.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.76
ACD/KOC (pH 5.5): 190.60
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.76
ACD/KOC (pH 7.4): 190.60
Polar Surface Area: 95 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 60.7±5.0 dyne/cm
Molar Volume: 274.7±5.0 cm3

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