ChemSpider 2D Image | (13S,16S)-16-Benzyl-13-[(2S)-2-butanyl]-2-methyl-7-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-5,6,7,8,9,10,12,13,15,16-decahydro[1,2,4]triazolo[1,5-d][1,4,7,10]tetraazacyclotetradecine-11,14-dione | C32H39N9O3

(13S,16S)-16-Benzyl-13-[(2S)-2-butanyl]-2-methyl-7-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-5,6,7,8,9,10,12,13,15,16-decahydro[1,2,4]triazolo[1,5-d][1,4,7,10]tetraazacyclotetradecine-11,14-dione

  • Molecular FormulaC32H39N9O3
  • Average mass597.711 Da
  • Monoisotopic mass597.317566 Da
  • ChemSpider ID123957703

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(13S,16S)-16-Benzyl-13-[(2S)-2-butanyl]-2-methyl-7-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-5,6,7,8,9,10,12,13,15,16-decahydro[1,2,4]triazolo[1,5-d][1,4,7,10]tetraazacyclotetradecin-11,14-dion [German] [ACD/IUPAC Name]
(13S,16S)-16-Benzyl-13-[(2S)-2-butanyl]-2-methyl-7-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-5,6,7,8,9,10,12,13,15,16-decahydro[1,2,4]triazolo[1,5-d][1,4,7,10]tetraazacyclotetradecine-11,14-dione [ACD/IUPAC Name]
(13S,16S)-16-Benzyl-13-[(2S)-2-butanyl]-2-méthyl-7-[(1-phényl-1H-1,2,3-triazol-4-yl)carbonyl]-5,6,7,8,9,10,12,13,15,16-décahydro[1,2,4]triazolo[1,5-d][1,4,7,10]tétraazacyclotétradécine-11,14-dione [French] [ACD/IUPAC Name]
[1,2,4]Triazolo[1,5-d][1,4,7,10]tetraazacyclotetradecine-11,14-dione, 5,6,7,8,9,10,12,13,15,16-decahydro-2-methyl-13-[(1S)-1-methylpropyl]-16-(phenylmethyl)-7-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl ]-, (13S,16S)- [ACD/Index 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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.670
Molar Refractivity: 169.5±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.65
ACD/KOC (pH 5.5): 313.92
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.71
ACD/KOC (pH 7.4): 314.84
Polar Surface Area: 140 Å2
Polarizability: 67.2±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 453.9±7.0 cm3

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