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ChemSpider 2D Image | (5beta,8xi,9xi)-21-Hydroxypregnane-3,11,20-trione | C21H30O4

(5β,8ξ,9ξ)-21-Hydroxypregnane-3,11,20-trione

  • Molecular FormulaC21H30O4
  • Average mass346.461 Da
  • Monoisotopic mass346.214417 Da
  • ChemSpider ID31043326
  • defined stereocentres - 5 of 7 defined stereocentres


More details:






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

(5β,8ξ,9ξ)-21-Hydroxypregnan-3,11,20-trion [German] [ACD/IUPAC Name]
(5β,8ξ,9ξ)-21-Hydroxypregnane-3,11,20-trione [ACD/IUPAC Name]
(5β,8ξ,9ξ)-21-Hydroxyprégnane-3,11,20-trione [French] [ACD/IUPAC Name]
Pregnane-3,11,20-trione, 21-hydroxy-, (5β,8ξ,9ξ)- [ACD/Index Name]
51297-06-4 [RN]
Allopregnan-21-ol-3,11,20-trione

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

Density: 1.2±0.1 g/cm3
Boiling Point: 507.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.5±6.0 kJ/mol
Flash Point: 274.8±26.6 °C
Index of Refraction: 1.540
Molar Refractivity: 92.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.41
ACD/KOC (pH 5.5): 342.63
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.41
ACD/KOC (pH 7.4): 342.62
Polar Surface Area: 71 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 295.9±3.0 cm3

Click to predict properties on the Chemicalize site






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