ChemSpider 2D Image | 4-({4-[(11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoyl}amino)-3-phenylbutanoic acid | C35H45NO9

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

  • Molecular FormulaC35H45NO9
  • Average mass623.733 Da
  • Monoisotopic mass623.309448 Da
  • ChemSpider ID3529550

More details:

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

4-({4-[(11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoyl}amino)-3-phenylbutanoic acid [ACD/IUPAC Name]
4-({4-[(11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoyl}amino)-3-phenylbutansäure [German] [ACD/IUPAC Name]
Acide 4-({4-[(11,17-dihydroxy-3,20-dioxoprégn-4-én-21-yl)oxy]-4-oxobutanoyl}amino)-3-phénylbutanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[[[4-[(11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-1,4-dioxobutyl]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: 865.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.8±3.0 kJ/mol
Flash Point: 477.3±34.3 °C
Index of Refraction: 1.606
Molar Refractivity: 163.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 10.81
ACD/KOC (pH 5.5): 93.00
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.48
Polar Surface Area: 167 Å2
Polarizability: 64.6±0.5 10-24cm3
Surface Tension: 63.7±5.0 dyne/cm
Molar Volume: 472.8±5.0 cm3

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