ChemSpider 2D Image | (8R,11S,17S)-17-Benzyl-11-isopropyl-2,8-dimethyl-13-{[4-(3-methylphenyl)-1-piperazinyl]acetyl}-7,8,11,12,13,14,16,17-octahydro-5H-[1,2,4]triazolo[1,5-a][1,4,7,10,13]pentaazacyclopentadecine-6,9,15(10H )-trione | C36H49N9O4

(8R,11S,17S)-17-Benzyl-11-isopropyl-2,8-dimethyl-13-{[4-(3-methylphenyl)-1-piperazinyl]acetyl}-7,8,11,12,13,14,16,17-octahydro-5H-[1,2,4]triazolo[1,5-a][1,4,7,10,13]pentaazacyclopentadecine-6,9,15(10H )-trione

  • Molecular FormulaC36H49N9O4
  • Average mass671.832 Da
  • Monoisotopic mass671.390747 Da
  • ChemSpider ID71344210

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(8R,11S,17S)-17-Benzyl-11-isopropyl-2,8-dimethyl-13-{[4-(3-methylphenyl)-1-piperazinyl]acetyl}-7,8,11,12,13,14,16,17-octahydro-5H-[1,2,4]triazolo[1,5-a][1,4,7,10,13]pentaazacyclopentadecin-6,9,15(10H) -trion [German] [ACD/IUPAC Name]
(8R,11S,17S)-17-Benzyl-11-isopropyl-2,8-dimethyl-13-{[4-(3-methylphenyl)-1-piperazinyl]acetyl}-7,8,11,12,13,14,16,17-octahydro-5H-[1,2,4]triazolo[1,5-a][1,4,7,10,13]pentaazacyclopentadecine-6,9,15(10H )-trione [ACD/IUPAC Name]
(8R,11S,17S)-17-Benzyl-11-isopropyl-2,8-diméthyl-13-{2-[4-(3-méthylphényl)-1-pipérazinyl]acétyl}-7,8,11,12,13,14,16,17-octahydro-5H-[1,2,4]triazolo[1,5-a][1,4,7,10,13]pentaazacyclopentadécine-6,9,15(1 0H)-trione [French] [ACD/IUPAC Name]
5H-[1,2,4]Triazolo[1,5-a][1,4,7,10,13]pentaazacyclopentadecine-6,9,15(10H)-trione, 7,8,11,12,13,14,16,17-octahydro-2,8-dimethyl-11-(1-methylethyl)-13-[2-[4-(3-methylphenyl)-1-piperazinyl]acetyl]-17-(p henylmethyl)-, (8R,11S,17S)- [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: 1.649
Molar Refractivity: 189.3±0.5 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 2.20
ACD/KOC (pH 5.5): 42.78
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.49
ACD/KOC (pH 7.4): 145.69
Polar Surface Area: 145 Å2
Polarizability: 75.0±0.5 10-24cm3
Surface Tension: 51.3±7.0 dyne/cm
Molar Volume: 519.6±7.0 cm3

Click to predict properties on the Chemicalize site


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