ChemSpider 2D Image | (9xi,11beta)-11,17-Dihydroxy-21-sulfanylpregn-4-ene-3,20-dione | C21H30O4S

(9ξ,11β)-11,17-Dihydroxy-21-sulfanylpregn-4-ene-3,20-dione

  • Molecular FormulaC21H30O4S
  • Average mass378.526 Da
  • Monoisotopic mass378.186493 Da
  • ChemSpider ID26000162

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(9ξ,11β)-11,17-Dihydroxy-21-sulfanylpregn-4-en-3,20-dion [German] [ACD/IUPAC Name]
(9ξ,11β)-11,17-Dihydroxy-21-sulfanylpregn-4-ene-3,20-dione [ACD/IUPAC Name]
(9ξ,11β)-11,17-Dihydroxy-21-sulfanylprégn-4-ène-3,20-dione [French] [ACD/IUPAC Name]
Pregn-4-ene-3,20-dione, 11,17-dihydroxy-21-mercapto-, (9ξ,11β)- [ACD/Index Name]
Tixocortol [Wiki]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 559.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.7±6.0 kJ/mol
Flash Point: 292.1±30.1 °C
Index of Refraction: 1.599
Molar Refractivity: 101.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.48
ACD/KOC (pH 5.5): 600.11
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 41.70
ACD/KOC (pH 7.4): 467.88
Polar Surface Area: 113 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 298.2±5.0 cm3

Click to predict properties on the Chemicalize site


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