ChemSpider 2D Image | (3beta,8xi,9xi,14xi,16alpha,17alpha)-16-Acetamido-17-(ethanethioylsulfanyl)-20-oxopregn-5-en-3-yl acetate | C27H39NO4S2

(3β,8ξ,9ξ,14ξ,16α,17α)-16-Acetamido-17-(ethanethioylsulfanyl)-20-oxopregn-5-en-3-yl acetate

  • Molecular FormulaC27H39NO4S2
  • Average mass505.733 Da
  • Monoisotopic mass505.232056 Da
  • ChemSpider ID10425783

  • defined stereocentres - 5 of 8 defined stereocentres

More details:

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

(3β,8ξ,9ξ,14ξ,16α,17α)-16-Acetamido-17-(ethanethioylsulfanyl)-20-oxopregn-5-en-3-yl acetate [ACD/IUPAC Name]
(3β,8ξ,9ξ,14ξ,16α,17α)-16-Acetamido-17-(ethanethioylsulfanyl)-20-oxopregn-5-en-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3β,8ξ,9ξ,14ξ,16α,17α)-16-acétamido-17-(ethanethioylsulfanyl)-20-oxoprégn-5-én-3-yle [French] [ACD/IUPAC Name]
Ethane(dithioic) acid, (3β,8ξ,9ξ,14ξ,16α,17α)-16-(acetylamino)-3-(acetyloxy)-20-oxopregn-5-en-17-yl ester [ACD/Index 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: 651.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 347.9±31.5 °C
Index of Refraction: 1.585
Molar Refractivity: 139.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2116.86
ACD/KOC (pH 5.5): 8358.49
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2116.86
ACD/KOC (pH 7.4): 8358.49
Polar Surface Area: 130 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 416.0±5.0 cm3

Click to predict properties on the Chemicalize site


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