ChemSpider 2D Image | (8xi,9xi,14xi,20S)-17,20,21-Trihydroxypregn-4-ene-3,11-dione | C21H30O5

(8ξ,9ξ,14ξ,20S)-17,20,21-Trihydroxypregn-4-ene-3,11-dione

  • Molecular FormulaC21H30O5
  • Average mass362.460 Da
  • Monoisotopic mass362.209320 Da
  • ChemSpider ID21506241
  • defined stereocentres - 4 of 7 defined stereocentres


More details:






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

(8ξ,9ξ,14ξ,20S)-17,20,21-Trihydroxypregn-4-en-3,11-dion [German] [ACD/IUPAC Name]
(8ξ,9ξ,14ξ,20S)-17,20,21-Trihydroxypregn-4-ene-3,11-dione [ACD/IUPAC Name]
(8ξ,9ξ,14ξ,20S)-17,20,21-Trihydroxyprégn-4-ène-3,11-dione [French] [ACD/IUPAC Name]
Pregn-4-ene-3,11-dione, 17,20,21-trihydroxy-, (8ξ,9ξ,14ξ,20S)- [ACD/Index Name]
(2R,14R,15S)-14-[(1S)-1,2-dihydroxyethyl]-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,17-dione

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

Density: 1.3±0.1 g/cm3
Boiling Point: 588.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.8±6.0 kJ/mol
Flash Point: 323.5±26.6 °C
Index of Refraction: 1.595
Molar Refractivity: 95.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.01
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 2.22
ACD/KOC (pH 5.5): 61.56
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.22
ACD/KOC (pH 7.4): 61.56
Polar Surface Area: 95 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 281.4±5.0 cm3

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