ChemSpider 2D Image | (13S,16R)-7-(1-Benzothiophen-2-ylcarbonyl)-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 | C27H36N6O3S

(13S,16R)-7-(1-Benzothiophen-2-ylcarbonyl)-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 FormulaC27H36N6O3S
  • Average mass524.678 Da
  • Monoisotopic mass524.256958 Da
  • ChemSpider ID123958437

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(13S,16R)-7-(1-Benzothiophen-2-ylcarbonyl)-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-(1-Benzothiophen-2-ylcarbonyl)-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]
(13S,16R)-7-(1-Benzothiophén-2-ylcarbonyl)-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]
[1,2,4]Triazolo[1,5-d][1,4,7,10]tetraazacyclotetradecine-11,14-dione, 7-(benzo[b]thien-2-ylcarbonyl)-5,6,7,8,9,10,12,13,15,16-decahydro-2,12,13-trimethyl-16-(2-methylpropyl)-, (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: 1.655
Molar Refractivity: 147.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.50
ACD/KOC (pH 5.5): 509.29
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.58
ACD/KOC (pH 7.4): 510.27
Polar Surface Area: 129 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 401.1±7.0 cm3

Click to predict properties on the Chemicalize site


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