ChemSpider 2D Image | (6alpha,11alpha,14xi,16alpha)-2-Chloro-6,9-difluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione | C22H27ClF2O5

(6α,11α,14ξ,16α)-2-Chloro-6,9-difluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione

  • Molecular FormulaC22H27ClF2O5
  • Average mass444.897 Da
  • Monoisotopic mass444.151520 Da
  • ChemSpider ID26646082

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(6α,11α,14ξ,16α)-2-Chlor-6,9-difluor-11,17,21-trihydroxy-16-methylpregna-1,4-dien-3,20-dion [German] [ACD/IUPAC Name]
(6α,11α,14ξ,16α)-2-Chloro-6,9-difluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione [ACD/IUPAC Name]
(6α,11α,14ξ,16α)-2-Chloro-6,9-difluoro-11,17,21-trihydroxy-16-méthylprégna-1,4-diène-3,20-dione [French] [ACD/IUPAC Name]
Pregna-1,4-diene-3,20-dione, 2-chloro-6,9-difluoro-11,17,21-trihydroxy-16-methyl-, (6α,11α,14ξ,16α)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 600.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.6±6.0 kJ/mol
Flash Point: 317.0±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 104.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.10
ACD/KOC (pH 5.5): 497.55
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.10
ACD/KOC (pH 7.4): 497.53
Polar Surface Area: 95 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 312.9±5.0 cm3

Click to predict properties on the Chemicalize site


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