ChemSpider 2D Image | (8xi,9xi,14xi)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-oxobutanoate | C35H45NO9

(8ξ,9ξ,14ξ)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-oxobutanoate

  • Molecular FormulaC35H45NO9
  • Average mass623.733 Da
  • Monoisotopic mass623.309448 Da
  • ChemSpider ID17469696

  • defined stereocentres - 3 of 7 defined stereocentres

More details:

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

(8ξ,9ξ,14ξ)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-oxobutanoate [ACD/IUPAC Name]
(8ξ,9ξ,14ξ)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl-4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-oxobutanoat [German] [ACD/IUPAC Name]
4-{[2-(3,4-Diméthoxyphényl)éthyl]amino}-4-oxobutanoate de (8ξ,9ξ,14ξ)-11,17-dihydroxy-3,20-dioxoprégna-1,4-dién-21-yle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-4-oxo-, (8ξ,9ξ,14ξ)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-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: 831.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.7±3.0 kJ/mol
Flash Point: 456.8±34.3 °C
Index of Refraction: 1.599
Molar Refractivity: 164.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 191.63
ACD/KOC (pH 5.5): 1497.59
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 191.63
ACD/KOC (pH 7.4): 1497.57
Polar Surface Area: 148 Å2
Polarizability: 65.3±0.5 10-24cm3
Surface Tension: 59.5±5.0 dyne/cm
Molar Volume: 482.5±5.0 cm3

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