ChemSpider 2D Image | (13S,16R)-7-(1,3-Benzothiazol-6-ylcarbonyl)-13-benzyl-16-isopropyl-2-methyl-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 | C30H35N7O3S

(13S,16R)-7-(1,3-Benzothiazol-6-ylcarbonyl)-13-benzyl-16-isopropyl-2-methyl-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 FormulaC30H35N7O3S
  • Average mass573.709 Da
  • Monoisotopic mass573.252197 Da
  • ChemSpider ID123954459

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(13S,16R)-7-(1,3-Benzothiazol-6-ylcarbonyl)-13-benzyl-16-isopropyl-2-methyl-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-(1,3-Benzothiazol-6-ylcarbonyl)-13-benzyl-16-isopropyl-2-methyl-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-(1,3-Benzothiazol-6-ylcarbonyl)-13-benzyl-16-isopropyl-2-méthyl-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-(6-benzothiazolylcarbonyl)-5,6,7,8,9,10,12,13,15,16-decahydro-2-methyl-16-(1-methylethyl)-13-(phenylmethyl)-, (13S,16R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.691
Molar Refractivity: 161.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 0.37
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 25.06
ACD/KOC (pH 5.5): 348.89
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 25.11
ACD/KOC (pH 7.4): 349.61
Polar Surface Area: 150 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 55.6±7.0 dyne/cm
Molar Volume: 421.0±7.0 cm3

Click to predict properties on the Chemicalize site


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