ChemSpider 2D Image | (8xi,9xi,14xi)-17-Hydroxy-3,20-dioxopregn-4-en-21-yl 4-{[3-(1H-imidazol-1-yl)propyl]amino}-4-oxobutanoate | C31H43N3O6

(8ξ,9ξ,14ξ)-17-Hydroxy-3,20-dioxopregn-4-en-21-yl 4-{[3-(1H-imidazol-1-yl)propyl]amino}-4-oxobutanoate

  • Molecular FormulaC31H43N3O6
  • Average mass553.690 Da
  • Monoisotopic mass553.315186 Da
  • ChemSpider ID17471172

  • defined stereocentres - 3 of 6 defined stereocentres

More details:

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

(8ξ,9ξ,14ξ)-17-Hydroxy-3,20-dioxopregn-4-en-21-yl 4-{[3-(1H-imidazol-1-yl)propyl]amino}-4-oxobutanoate [ACD/IUPAC Name]
(8ξ,9ξ,14ξ)-17-Hydroxy-3,20-dioxopregn-4-en-21-yl-4-{[3-(1H-imidazol-1-yl)propyl]amino}-4-oxobutanoat [German] [ACD/IUPAC Name]
4-{[3-(1H-Imidazol-1-yl)propyl]amino}-4-oxobutanoate de (8ξ,9ξ,14ξ)-17-hydroxy-3,20-dioxoprégn-4-én-21-yle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[3-(1H-imidazol-1-yl)propyl]amino]-4-oxo-, (8ξ,9ξ,14ξ)-17-hydroxy-3,20-dioxopregn-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: 802.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.4±3.0 kJ/mol
Flash Point: 439.3±34.3 °C
Index of Refraction: 1.639
Molar Refractivity: 149.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 2.98
ACD/KOC (pH 5.5): 29.07
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 62.90
ACD/KOC (pH 7.4): 614.05
Polar Surface Area: 128 Å2
Polarizability: 59.3±0.5 10-24cm3
Surface Tension: 54.2±7.0 dyne/cm
Molar Volume: 415.7±7.0 cm3

Click to predict properties on the Chemicalize site


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