ChemSpider 2D Image | N-[(6S,9R,12S,15S,19R,20aS)-9-Benzyl-19-hydroxy-12-isobutyl-15-methyl-1,7,10,13,16-pentaoxoicosahydropyrrolo[2,1-c][1,4,7,10,13]pentaazacyclooctadecin-6-yl]-4-phenylbutanamide | C38H52N6O7

N-[(6S,9R,12S,15S,19R,20aS)-9-Benzyl-19-hydroxy-12-isobutyl-15-methyl-1,7,10,13,16-pentaoxoicosahydropyrrolo[2,1-c][1,4,7,10,13]pentaazacyclooctadecin-6-yl]-4-phenylbutanamide

  • Molecular FormulaC38H52N6O7
  • Average mass704.856 Da
  • Monoisotopic mass704.389771 Da
  • ChemSpider ID71348916

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

Benzenebutanamide, N-[(6S,9R,12S,15S,19R,20aS)-eicosahydro-19-hydroxy-15-methyl-12-(2-methylpropyl)-1,7,10,13,16-pentaoxo-9-(phenylmethyl)pyrrolo[2,1-c][1,4,7,10,13]pentaazacyclooctadecin-6-yl]- [ACD/Index Name]
N-[(6S,9R,12S,15S,19R,20aS)-9-Benzyl-19-hydroxy-12-isobutyl-15-methyl-1,7,10,13,16-pentaoxoicosahydropyrrolo[2,1-c][1,4,7,10,13]pentaazacyclooctadecin-6-yl]-4-phenylbutanamid [German] [ACD/IUPAC Name]
N-[(6S,9R,12S,15S,19R,20aS)-9-Benzyl-19-hydroxy-12-isobutyl-15-methyl-1,7,10,13,16-pentaoxoicosahydropyrrolo[2,1-c][1,4,7,10,13]pentaazacyclooctadecin-6-yl]-4-phenylbutanamide [ACD/IUPAC Name]
N-[(6S,9R,12S,15S,19R,20aS)-9-Benzyl-19-hydroxy-12-isobutyl-15-méthyl-1,7,10,13,16-pentaoxoicosahydropyrrolo[2,1-c][1,4,7,10,13]pentaazacyclooctadécin-6-yl]-4-phénylbutanamide [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: 1087.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 167.2±3.0 kJ/mol
Flash Point: 611.6±34.3 °C
Index of Refraction: 1.603
Molar Refractivity: 192.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 0.20
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.18
ACD/KOC (pH 5.5): 170.08
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.18
ACD/KOC (pH 7.4): 170.08
Polar Surface Area: 186 Å2
Polarizability: 76.1±0.5 10-24cm3
Surface Tension: 60.9±5.0 dyne/cm
Molar Volume: 559.2±5.0 cm3

Click to predict properties on the Chemicalize site


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