ChemSpider 2D Image | (13R,16R)-13-Isobutyl-16-methyl-7-{5-methyl-4-[(4-methylphenoxy)methyl]-2-furoyl}-2-phenyl-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 | C36H44N6O5

(13R,16R)-13-Isobutyl-16-methyl-7-{5-methyl-4-[(4-methylphenoxy)methyl]-2-furoyl}-2-phenyl-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 FormulaC36H44N6O5
  • Average mass640.772 Da
  • Monoisotopic mass640.337341 Da
  • ChemSpider ID123956168

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(13R,16R)-13-Isobutyl-16-methyl-7-{5-methyl-4-[(4-methylphenoxy)methyl]-2-furoyl}-2-phenyl-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]
(13R,16R)-13-Isobutyl-16-methyl-7-{5-methyl-4-[(4-methylphenoxy)methyl]-2-furoyl}-2-phenyl-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]
(13R,16R)-13-Isobutyl-16-méthyl-7-{5-méthyl-4-[(4-méthylphénoxy)méthyl]-2-furoyl}-2-phényl-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-16-methyl-7-[[5-methyl-4-[(4-methylphenoxy)methyl]-2-furanyl]carbonyl]-13-(2-methylpropyl)-2-ph enyl-, (13R,16R)- [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: 1.626
Molar Refractivity: 180.3±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 839.88
ACD/KOC (pH 5.5): 4312.50
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 840.04
ACD/KOC (pH 7.4): 4313.35
Polar Surface Area: 132 Å2
Polarizability: 71.5±0.5 10-24cm3
Surface Tension: 47.3±7.0 dyne/cm
Molar Volume: 509.1±7.0 cm3

Click to predict properties on the Chemicalize site


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