ChemSpider 2D Image | 4-{[(N-{4-[(11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoyl}valyl)amino]methyl}benzoic acid | C38H50N2O10

4-{[(N-{4-[(11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoyl}valyl)amino]methyl}benzoic acid

  • Molecular FormulaC38H50N2O10
  • Average mass694.811 Da
  • Monoisotopic mass694.346558 Da
  • ChemSpider ID3478756

More details:

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

4-{[(N-{4-[(11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoyl}valyl)amino]methyl}benzoesäure [German] [ACD/IUPAC Name]
4-{[(N-{4-[(11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoyl}valyl)amino]methyl}benzoic acid [ACD/IUPAC Name]
Acide 4-{[(N-{4-[(11,17-dihydroxy-3,20-dioxoprégn-4-én-21-yl)oxy]-4-oxobutanoyl}valyl)amino]méthyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[2-[[4-[(11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-1,4-dioxobutyl]amino]-3-methyl-1-oxobutyl]amino]methyl]- [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: 956.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 145.9±3.0 kJ/mol
Flash Point: 532.1±34.3 °C
Index of Refraction: 1.604
Molar Refractivity: 180.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 12.06
ACD/KOC (pH 5.5): 84.59
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.48
Polar Surface Area: 196 Å2
Polarizability: 71.6±0.5 10-24cm3
Surface Tension: 64.1±5.0 dyne/cm
Molar Volume: 525.1±5.0 cm3

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