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]-5-methoxy-1H-indole-2-carboxamide | C36H45N7O8

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]-5-methoxy-1H-indole-2-carboxamide

  • Molecular FormulaC36H45N7O8
  • Average mass703.785 Da
  • Monoisotopic mass703.332947 Da
  • ChemSpider ID62733350

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

1H-Indole-2-carboxamide, 5-methoxy-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]pentaazacyclohexade cin-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]-5-methoxy-1H-indol-2-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]-5-methoxy-1H-indole-2-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]-5-méthoxy-1H-indole-2-carboxamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1170.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 181.2±3.0 kJ/mol
Flash Point: 661.4±34.3 °C
Index of Refraction: 1.648
Molar Refractivity: 186.7±0.4 cm3
#H bond acceptors: 15
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -0.86
ACD/LogD (pH 5.5): -0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.67
ACD/LogD (pH 7.4): -0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.67
Polar Surface Area: 211 Å2
Polarizability: 74.0±0.5 10-24cm3
Surface Tension: 70.5±5.0 dyne/cm
Molar Volume: 512.9±5.0 cm3

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