ChemSpider 2D Image | (5beta,8alpha,13alpha)-Pregnane-3,20-dione | C21H32O2

(5β,8α,13α)-Pregnane-3,20-dione

  • Molecular FormulaC21H32O2
  • Average mass316.478 Da
  • Monoisotopic mass316.240234 Da
  • ChemSpider ID65791839
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(5β,8α,13α)-Pregnan-3,20-dion [German] [ACD/IUPAC Name]
(5β,8α,13α)-Pregnane-3,20-dione [ACD/IUPAC Name]
(5β,8α,13α)-Prégnane-3,20-dione [French] [ACD/IUPAC Name]
Pregnane-3,20-dione, (5β,8α,13α)- [ACD/Index Name]
Allopregnan-3,20-dion

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

Density: 1.0±0.1 g/cm3
Boiling Point: 429.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 160.3±23.8 °C
Index of Refraction: 1.516
Molar Refractivity: 91.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 654.35
ACD/KOC (pH 5.5): 3607.11
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 654.35
ACD/KOC (pH 7.4): 3607.11
Polar Surface Area: 34 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 301.9±3.0 cm3

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