ChemSpider 2D Image | (8alpha,9beta,10alpha,13alpha,14beta,17alpha)-17-Hydroxy-3,11,20-trioxopregn-4-en-21-yl 4-oxo-4-[(4-pyridinylmethyl)amino]butanoate | C31H38N2O7

(8α,9β,10α,13α,14β,17α)-17-Hydroxy-3,11,20-trioxopregn-4-en-21-yl 4-oxo-4-[(4-pyridinylmethyl)amino]butanoate

  • Molecular FormulaC31H38N2O7
  • Average mass550.643 Da
  • Monoisotopic mass550.267883 Da
  • ChemSpider ID113597934

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(8α,9β,10α,13α,14β,17α)-17-Hydroxy-3,11,20-trioxopregn-4-en-21-yl 4-oxo-4-[(4-pyridinylmethyl)amino]butanoate [ACD/IUPAC Name]
(8α,9β,10α,13α,14β,17α)-17-Hydroxy-3,11,20-trioxopregn-4-en-21-yl-4-oxo-4-[(4-pyridinylmethyl)amino]butanoat [German] [ACD/IUPAC Name]
4-Oxo-4-[(4-pyridinylméthyl)amino]butanoate de (8α,9β,10α,13α,14β,17α)-17-hydroxy-3,11,20-trioxoprégn-4-én-21-yle [French] [ACD/IUPAC Name]
Butanoic acid, 4-oxo-4-[(4-pyridinylmethyl)amino]-, (8α,9β,10α,13α,14β,17α)-17-hydroxy-3,11,20-trioxopregn-4-en-21-yl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 799.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 121.8±3.0 kJ/mol
Flash Point: 437.0±32.9 °C
Index of Refraction: 1.598
Molar Refractivity: 143.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 16.36
ACD/KOC (pH 5.5): 230.94
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 23.80
ACD/KOC (pH 7.4): 335.95
Polar Surface Area: 140 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 61.4±5.0 dyne/cm
Molar Volume: 422.0±5.0 cm3

Click to predict properties on the Chemicalize site


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