ChemSpider 2D Image | (9xi,11alpha,14xi)-3,20-Dioxopregn-4-en-11-yl 4-{[2-(1H-imidazol-4-yl)ethyl]amino}-4-oxobutanoate | C30H41N3O5

(9ξ,11α,14ξ)-3,20-Dioxopregn-4-en-11-yl 4-{[2-(1H-imidazol-4-yl)ethyl]amino}-4-oxobutanoate

  • Molecular FormulaC30H41N3O5
  • Average mass523.664 Da
  • Monoisotopic mass523.304626 Da
  • ChemSpider ID25995021

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(9ξ,11α,14ξ)-3,20-Dioxopregn-4-en-11-yl 4-{[2-(1H-imidazol-4-yl)ethyl]amino}-4-oxobutanoate [ACD/IUPAC Name]
(9ξ,11α,14ξ)-3,20-Dioxopregn-4-en-11-yl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}-4-oxobutanoat [German] [ACD/IUPAC Name]
4-{[2-(1H-Imidazol-4-yl)éthyl]amino}-4-oxobutanoate de (9ξ,11α,14ξ)-3,20-dioxoprégn-4-én-11-yle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[2-(1H-imidazol-4-yl)ethyl]amino]-4-oxo-, (9ξ,11α,14ξ)-3,20-dioxopregn-4-en-11-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: 779.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.4±3.0 kJ/mol
Flash Point: 425.3±32.9 °C
Index of Refraction: 1.577
Molar Refractivity: 140.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.13
ACD/KOC (pH 5.5): 11.69
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 36.38
ACD/KOC (pH 7.4): 375.45
Polar Surface Area: 118 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 424.8±5.0 cm3

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