ChemSpider 2D Image | N-[(1S)-3-amino-1-[[(1S,2R)-1-[[(1S)-3-amino-1-[2-[(2S,5R,8S,11S,14S,17S,20S)-8,14,17-tris(2-aminoethyl)-20-(1-hydroxyethyl)-5,11-diisobutyl-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]ethylcarbamoyl]propyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]propyl]-6-methyl-heptanamide | C52H98N16O13

N-[(1S)-3-amino-1-[[(1S,2R)-1-[[(1S)-3-amino-1-[2-[(2S,5R,8S,11S,14S,17S,20S)-8,14,17-tris(2-aminoethyl)-20-(1-hydroxyethyl)-5,11-diisobutyl-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]ethylcarbamoyl]propyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]propyl]-6-methyl-heptanamide

  • Molecular FormulaC52H98N16O13
  • Average mass1155.434 Da
  • Monoisotopic mass1154.749878 Da
  • ChemSpider ID8733608

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

N-[(2S)-4-Amino-1-{[(2S,3R)-1-({(2S)-4-amino-1-oxo-1-[(2-{(2S,5R,8S,11S,14S,17S,20S)-8,14,17-tris(2-aminoethyl)-20-[(1R)-1-hydroxyethyl]-5,11-diisobutyl-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-he ptaazacyclohenicosan-2-yl}ethyl)amino]-2-butanyl}amino)-3-hydroxy-1-oxo-2-butanyl]amino}-1-oxo-2-butanyl]-6-methylheptanamid [German] [ACD/IUPAC Name]
N-[(2S)-4-Amino-1-{[(2S,3R)-1-({(2S)-4-amino-1-oxo-1-[(2-{(2S,5R,8S,11S,14S,17S,20S)-8,14,17-tris(2-aminoéthyl)-20-[(1R)-1-hydroxyéthyl]-5,11-diisobutyl-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-he ptaazacyclohénicosan-2-yl}éthyl)amino]-2-butanyl}amino)-3-hydroxy-1-oxo-2-butanyl]amino}-1-oxo-2-butanyl]-6-méthylheptanamide [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 1534.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 266.5±6.0 kJ/mol
Flash Point: 881.7±34.3 °C
Index of Refraction: 1.502
Molar Refractivity: 300.3±0.3 cm3
#H bond acceptors: 29
#H bond donors: 23
#Freely Rotating Bonds: 30
#Rule of 5 Violations: 3
ACD/LogP: -3.61
ACD/LogD (pH 5.5): -12.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 491 Å2
Polarizability: 119.0±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 1017.2±3.0 cm3

Click to predict properties on the Chemicalize site


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