ChemSpider 2D Image | S-[(9beta,11beta,14beta,17alpha)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl] 2,2-dimethylpropanethioate | C26H38O5S

S-[(9β,11β,14β,17α)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl] 2,2-dimethylpropanethioate

  • Molecular FormulaC26H38O5S
  • Average mass462.642 Da
  • Monoisotopic mass462.243988 Da
  • ChemSpider ID114814319

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

2,2-Diméthylpropanethioate de S-[(9β,11β,14β,17α)-11,17-dihydroxy-3,20-dioxoprégn-4-én-21-yle] [French] [ACD/IUPAC Name]
Propanethioic acid, 2,2-dimethyl-, S-[(9β,11β,14β,17α)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl] ester [ACD/Index Name]
S-[(9β,11β,14β,17α)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl] 2,2-dimethylpropanethioate [ACD/IUPAC Name]
S-[(9β,11β,14β,17α)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl]-2,2-dimethylpropanthioat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 607.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.5±6.0 kJ/mol
Flash Point: 320.9±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 125.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 335.54
ACD/KOC (pH 5.5): 2236.33
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 335.54
ACD/KOC (pH 7.4): 2236.31
Polar Surface Area: 117 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 375.8±5.0 cm3

Click to predict properties on the Chemicalize site


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