ChemSpider 2D Image | N-{(7S,10S,13S,16R,21aS)-16-Benzyl-10-ethyl-13-[(1R)-1-hydroxyethyl]-1,8,11,14,17-pentaoxoicosahydro-1H-pyrrolo[2,1-c][1,4,7,10,13]pentaazacyclononadecin-7-yl}-4,6-dimethyl-5-pyrimidinecarboxamide | C35H48N8O7

N-{(7S,10S,13S,16R,21aS)-16-Benzyl-10-ethyl-13-[(1R)-1-hydroxyethyl]-1,8,11,14,17-pentaoxoicosahydro-1H-pyrrolo[2,1-c][1,4,7,10,13]pentaazacyclononadecin-7-yl}-4,6-dimethyl-5-pyrimidinecarboxamide

  • Molecular FormulaC35H48N8O7
  • Average mass692.805 Da
  • Monoisotopic mass692.364624 Da
  • ChemSpider ID71347716

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

5-Pyrimidinecarboxamide, N-[(7S,10S,13S,16R,21aS)-10-ethyleicosahydro-13-[(1R)-1-hydroxyethyl]-1,8,11,14,17-pentaoxo-16-(phenylmethyl)-1H-pyrrolo[2,1-c][1,4,7,10,13]pentaazacyclononadecin-7-yl]-4,6-di methyl- [ACD/Index Name]
N-{(7S,10S,13S,16R,21aS)-16-Benzyl-10-ethyl-13-[(1R)-1-hydroxyethyl]-1,8,11,14,17-pentaoxoicosahydro-1H-pyrrolo[2,1-c][1,4,7,10,13]pentaazacyclononadecin-7-yl}-4,6-dimethyl-5-pyrimidincarboxamid [German] [ACD/IUPAC Name]
N-{(7S,10S,13S,16R,21aS)-16-Benzyl-10-ethyl-13-[(1R)-1-hydroxyethyl]-1,8,11,14,17-pentaoxoicosahydro-1H-pyrrolo[2,1-c][1,4,7,10,13]pentaazacyclononadecin-7-yl}-4,6-dimethyl-5-pyrimidinecarboxamide [ACD/IUPAC Name]
N-{(7S,10S,13S,16R,21aS)-16-Benzyl-10-éthyl-13-[(1R)-1-hydroxyéthyl]-1,8,11,14,17-pentaoxoicosahydro-1H-pyrrolo[2,1-c][1,4,7,10,13]pentaazacyclononadécin-7-yl}-4,6-diméthyl-5-pyrimidinecarboxamide [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: 1066.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 163.8±3.0 kJ/mol
Flash Point: 599.0±34.3 °C
Index of Refraction: 1.611
Molar Refractivity: 183.0±0.4 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: -2.58
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.29
ACD/LogD (pH 7.4): -0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.29
Polar Surface Area: 212 Å2
Polarizability: 72.5±0.5 10-24cm3
Surface Tension: 67.4±5.0 dyne/cm
Molar Volume: 527.4±5.0 cm3

Click to predict properties on the Chemicalize site


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