ChemSpider 2D Image | N-[(2S)-4-Amino-1-{[(2S,3R)-1-{[(2S)-4-amino-1-oxo-1-({(3S,6S,9S,12S,15S,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-diisobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaa zacyclotricosan-21-yl}amino)-2-butanyl]amino}-3-hydroxy-1-oxo-2-butanyl]amino}-1-oxo-2-butanyl]-5-methylheptanamide | C52H98N16O13

N-[(2S)-4-Amino-1-{[(2S,3R)-1-{[(2S)-4-amino-1-oxo-1-({(3S,6S,9S,12S,15S,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-diisobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaa zacyclotricosan-21-yl}amino)-2-butanyl]amino}-3-hydroxy-1-oxo-2-butanyl]amino}-1-oxo-2-butanyl]-5-methylheptanamide

  • Molecular FormulaC52H98N16O13
  • Average mass1155.434 Da
  • Monoisotopic mass1154.749878 Da
  • ChemSpider ID76767390

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

Heptanamide, N-[(1S)-3-amino-1-[[[(1S,2R)-1-[[[(1S)-3-amino-1-[[[(3S,6S,9S,12S,15S,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-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]carbonyl]propyl]amino]carbonyl]-2-hydroxypropyl]amino]carbonyl]propyl]-5-methyl- [ACD/Index Name]
N-[(2S)-4-Amino-1-{[(2S,3R)-1-{[(2S)-4-amino-1-oxo-1-({(3S,6S,9S,12S,15S,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-diisobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaa zacyclotricosan-21-yl}amino)-2-butanyl]amino}-3-hydroxy-1-oxo-2-butanyl]amino}-1-oxo-2-butanyl]-5-methylheptanamid [German] [ACD/IUPAC Name]
N-[(2S)-4-Amino-1-{[(2S,3R)-1-{[(2S)-4-amino-1-oxo-1-({(3S,6S,9S,12S,15S,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-diisobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaa zacyclotricosan-21-yl}amino)-2-butanyl]amino}-3-hydroxy-1-oxo-2-butanyl]amino}-1-oxo-2-butanyl]-5-methylheptanamide [ACD/IUPAC Name]
N-[(2S)-4-Amino-1-{[(2S,3R)-1-{[(2S)-4-amino-1-oxo-1-({(3S,6S,9S,12S,15S,18S,21S)-6,9,18-tris(2-aminoéthyl)-3-[(1R)-1-hydroxyéthyl]-12,15-diisobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaa zacyclotricosan-21-yl}amino)-2-butanyl]amino}-3-hydroxy-1-oxo-2-butanyl]amino}-1-oxo-2-butanyl]-5-méthylheptanamide [French] [ACD/IUPAC 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: 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: 1.575
Molar Refractivity: 303.1±0.4 cm3
#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: 491 Å2
Polarizability: 120.2±0.5 10-24cm3
Surface Tension: 65.0±5.0 dyne/cm
Molar Volume: 917.0±5.0 cm3

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