ChemSpider 2D Image | N-[(3S,6S,10S,13S,17S,18aS)-13-(Hydroxymethyl)-10-isobutyl-3-methyl-1,4,8,11,14-pentaoxo-6-phenyloctadecahydropyrrolo[2,1-f][1,4,7,10,13]pentaazacyclohexadecin-17-yl]-1-methyl-4,5,6,7-tetrahydro-1H-in dazole-3-carboxamide | C35H48N8O7

N-[(3S,6S,10S,13S,17S,18aS)-13-(Hydroxymethyl)-10-isobutyl-3-methyl-1,4,8,11,14-pentaoxo-6-phenyloctadecahydropyrrolo[2,1-f][1,4,7,10,13]pentaazacyclohexadecin-17-yl]-1-methyl-4,5,6,7-tetrahydro-1H-in dazole-3-carboxamide

  • Molecular FormulaC35H48N8O7
  • Average mass692.805 Da
  • Monoisotopic mass692.364624 Da
  • ChemSpider ID62729982

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

1H-Indazole-3-carboxamide, 4,5,6,7-tetrahydro-1-methyl-N-[(3S,6S,10S,13S,17S,18aS)-octadecahydro-13-(hydroxymethyl)-3-methyl-10-(2-methylpropyl)-1,4,8,11,14-pentaoxo-6-phenylpyrrolo[2,1-f][1,4,7,10,13 ]pentaazacyclohexadecin-17-yl]- [ACD/Index Name]
N-[(3S,6S,10S,13S,17S,18aS)-13-(Hydroxymethyl)-10-isobutyl-3-methyl-1,4,8,11,14-pentaoxo-6-phenyloctadecahydropyrrolo[2,1-f][1,4,7,10,13]pentaazacyclohexadecin-17-yl]-1-methyl-4,5,6,7-tetrahydro-1H-in dazol-3-carboxamid [German] [ACD/IUPAC Name]
N-[(3S,6S,10S,13S,17S,18aS)-13-(Hydroxymethyl)-10-isobutyl-3-methyl-1,4,8,11,14-pentaoxo-6-phenyloctadecahydropyrrolo[2,1-f][1,4,7,10,13]pentaazacyclohexadecin-17-yl]-1-methyl-4,5,6,7-tetrahydro-1H-in dazole-3-carboxamide [ACD/IUPAC Name]
N-[(3S,6S,10S,13S,17S,18aS)-13-(Hydroxyméthyl)-10-isobutyl-3-méthyl-1,4,8,11,14-pentaoxo-6-phényloctadécahydropyrrolo[2,1-f][1,4,7,10,13]pentaazacyclohexadécin-17-yl]-1-méthyl-4,5,6,7-tétrahydro-1H-in dazole-3-carboxamide [French] [ACD/IUPAC Name]
N-[(3S,6S,10S,13S,17S,18aS)-13-(hydroxymethyl)-10-isobutyl-3-methyl-1,4,8,11,14-pentaoxo-6-phenyloctadecahydropyrrolo[2,1-f][1,4,7,10,13]pentaazacyclohexadecin-17-yl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1085.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 166.8±3.0 kJ/mol
Flash Point: 610.2±34.3 °C
Index of Refraction: 1.687
Molar Refractivity: 182.6±0.5 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: -2.29
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.22
ACD/LogD (pH 7.4): -0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.22
Polar Surface Area: 204 Å2
Polarizability: 72.4±0.5 10-24cm3
Surface Tension: 59.0±7.0 dyne/cm
Molar Volume: 479.2±7.0 cm3

Click to predict properties on the Chemicalize site


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