ChemSpider 2D Image | 3-{[2-({4-Ammonio-2-[(5-methylheptanoyl)amino]butanoyl}amino)-3-hydroxybutanoyl]amino}-4-oxo-4-{[6,9,18-tris(2-ammonioethyl)-3-(1-hydroxyethyl)-12,15-diisobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13, 16,19-heptaazacyclotricosan-21-yl]amino}-1-butanaminium | C52H103N16O13

3-{[2-({4-Ammonio-2-[(5-methylheptanoyl)amino]butanoyl}amino)-3-hydroxybutanoyl]amino}-4-oxo-4-{[6,9,18-tris(2-ammonioethyl)-3-(1-hydroxyethyl)-12,15-diisobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13, 16,19-heptaazacyclotricosan-21-yl]amino}-1-butanaminium

  • Molecular FormulaC52H103N16O13
  • Average mass1160.471 Da
  • Monoisotopic mass1159.786255 Da
  • ChemSpider ID21240390

  • Charge - Charge

More details:

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

3-{[2-({4-Ammonio-2-[(5-methylheptanoyl)amino]butanoyl}amino)-3-hydroxybutanoyl]amino}-4-oxo-4-{[6,9,18-tris(2-ammonioethyl)-3-(1-hydroxyethyl)-12,15-diisobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13, 16,19-heptaazacyclotricosan-21-yl]amino}-1-butanaminium [ACD/IUPAC Name]
3-{[2-({4-Ammonio-2-[(5-methylheptanoyl)amino]butanoyl}amino)-3-hydroxybutanoyl]amino}-4-oxo-4-{[6,9,18-tris(2-ammonioethyl)-3-(1-hydroxyethyl)-12,15-diisobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13, 16,19-heptaazacyclotricosan-21-yl]amino}-1-butanaminium [German] [ACD/IUPAC Name]
3-{[2-({4-Ammonio-2-[(5-méthylheptanoyl)amino]butanoyl}amino)-3-hydroxybutanoyl]amino}-4-oxo-4-{[6,9,18-tris(2-ammonioéthyl)-3-(1-hydroxyéthyl)-12,15-diisobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13, 16,19-heptaazacyclotricosan-21-yl]amino}-1-butanaminium [French] [ACD/IUPAC Name]
Heptanamide, N-[3-amino-1-[[[1-[[[3-amino-1-[[[6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricos-21-yl]amino]carbo nyl]propyl]amino]carbonyl]-2-hydroxypropyl]amino]carbonyl]propyl]-5-methyl-, conjugate pentaacid [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 1537.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 267.2±6.0 kJ/mol
Flash Point: 883.5±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 29
#H bond donors: 23
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 3
ACD/LogP: -3.68
ACD/LogD (pH 5.5): -12.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 499 Å2
Polarizability:
Surface Tension:
Molar Volume:

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