ChemSpider 2D Image | (13S,16R)-7-[(2-Hydroxy-5,6,7,8-tetrahydro-3-quinolinyl)carbonyl]-16-isobutyl-2,12,13-trimethyl-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 | C28H41N7O4

(13S,16R)-7-[(2-Hydroxy-5,6,7,8-tetrahydro-3-quinolinyl)carbonyl]-16-isobutyl-2,12,13-trimethyl-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 FormulaC28H41N7O4
  • Average mass539.670 Da
  • Monoisotopic mass539.322021 Da
  • ChemSpider ID123956091

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(13S,16R)-7-[(2-Hydroxy-5,6,7,8-tetrahydro-3-chinolinyl)carbonyl]-16-isobutyl-2,12,13-trimethyl-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,16R)-7-[(2-Hydroxy-5,6,7,8-tétrahydro-3-quinoléinyl)carbonyl]-16-isobutyl-2,12,13-triméthyl-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]
(13S,16R)-7-[(2-Hydroxy-5,6,7,8-tetrahydro-3-quinolinyl)carbonyl]-16-isobutyl-2,12,13-trimethyl-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]
[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-2,12,13-trimethyl-16-(2-methylpropyl)-7-[(5,6,7,8-tetrahydro-2-hydroxy-3-quinolinyl)carbonyl]-, (13S,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: 1.652
Molar Refractivity: 148.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -0.26
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.94
ACD/KOC (pH 5.5): 43.24
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 1.90
ACD/KOC (pH 7.4): 42.31
Polar Surface Area: 134 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 51.3±7.0 dyne/cm
Molar Volume: 404.5±7.0 cm3

Click to predict properties on the Chemicalize site


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