ChemSpider 2D Image | (8xi,11beta,14xi,16alpha)-9-Fluoro-11,17-dihydroxy-21-[(2-isothiocyanatoethyl)sulfanyl]-16-methylpregna-1,4-diene-3,20-dione | C25H32FNO4S2

(8ξ,11β,14ξ,16α)-9-Fluoro-11,17-dihydroxy-21-[(2-isothiocyanatoethyl)sulfanyl]-16-methylpregna-1,4-diene-3,20-dione

  • Molecular FormulaC25H32FNO4S2
  • Average mass493.654 Da
  • Monoisotopic mass493.175690 Da
  • ChemSpider ID23144564

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(8ξ,11β,14ξ,16α)-9-Fluor-11,17-dihydroxy-21-[(2-isothiocyanatoethyl)sulfanyl]-16-methylpregna-1,4-dien-3,20-dion [German] [ACD/IUPAC Name]
(8ξ,11β,14ξ,16α)-9-Fluoro-11,17-dihydroxy-21-[(2-isothiocyanatoethyl)sulfanyl]-16-methylpregna-1,4-diene-3,20-dione [ACD/IUPAC Name]
(8ξ,11β,14ξ,16α)-9-Fluoro-11,17-dihydroxy-21-[(2-isothiocyanatoéthyl)sulfanyl]-16-méthylprégna-1,4-diène-3,20-dione [French] [ACD/IUPAC Name]
Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-21-[(2-isothiocyanatoethyl)thio]-16-methyl-, (8ξ,11β,14ξ,16α)- [ACD/Index Name]
9-Fluoro-11,17-dihydroxy-17-[2-(2-isothiocyanato-ethylsulfanyl)-acetyl]-10,13,16-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one(Dex-NCS)

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

Density: 1.4±0.1 g/cm3
Boiling Point: 654.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.4±6.0 kJ/mol
Flash Point: 349.8±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 130.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1594.88
ACD/KOC (pH 5.5): 6825.14
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1594.85
ACD/KOC (pH 7.4): 6825.01
Polar Surface Area: 144 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 359.4±7.0 cm3

Click to predict properties on the Chemicalize site


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