ChemSpider 2D Image | (17S,20R)-17-[(2S)-2-Butanyl]-2-(3,4-dimethoxybenzyl)-11-(2-methoxyisonicotinoyl)-20-methyl-7,8,9,10,11,12,13,14,16,17,19,20-dodecahydro[1,2,4]triazolo[5,1-f][1,4,7,10,14]pentaazacyclooctadecine-6,15, 18(5H)-trione | C35H48N8O7

(17S,20R)-17-[(2S)-2-Butanyl]-2-(3,4-dimethoxybenzyl)-11-(2-methoxyisonicotinoyl)-20-methyl-7,8,9,10,11,12,13,14,16,17,19,20-dodecahydro[1,2,4]triazolo[5,1-f][1,4,7,10,14]pentaazacyclooctadecine-6,15, 18(5H)-trione

  • Molecular FormulaC35H48N8O7
  • Average mass692.805 Da
  • Monoisotopic mass692.364624 Da
  • ChemSpider ID71278332

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(17S,20R)-17-[(2S)-2-Butanyl]-2-(3,4-dimethoxybenzyl)-11-(2-methoxyisonicotinoyl)-20-methyl-7,8,9,10,11,12,13,14,16,17,19,20-dodecahydro[1,2,4]triazolo[5,1-f][1,4,7,10,14]pentaazacyclooctadecin-6,15,1 8(5H)-trion [German] [ACD/IUPAC Name]
(17S,20R)-17-[(2S)-2-Butanyl]-2-(3,4-dimethoxybenzyl)-11-(2-methoxyisonicotinoyl)-20-methyl-7,8,9,10,11,12,13,14,16,17,19,20-dodecahydro[1,2,4]triazolo[5,1-f][1,4,7,10,14]pentaazacyclooctadecine-6,15, 18(5H)-trione [ACD/IUPAC Name]
(17S,20R)-17-[(2S)-2-Butanyl]-2-(3,4-diméthoxybenzyl)-11-(2-méthoxyisonicotinoyl)-20-méthyl-7,8,9,10,11,12,13,14,16,17,19,20-dodécahydro[1,2,4]triazolo[5,1-f][1,4,7,10,14]pentaazacyclooctadécine-6,15, 18(5H)-trione [French] [ACD/IUPAC Name]
[1,2,4]Triazolo[5,1-f][1,4,7,10,14]pentaazacyclooctadecine-6,15,18(5H)-trione, 2-[(3,4-dimethoxyphenyl)methyl]-7,8,9,10,11,12,13,14,16,17,19,20-dodecahydro-11-[(2-methoxy-4-pyridinyl)carbonyl]-20-meth yl-17-[(1S)-1-methylpropyl]-, (17S,20R)- [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: 1.616
Molar Refractivity: 186.4±0.5 cm3
#H bond acceptors: 15
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -0.30
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.40
ACD/KOC (pH 5.5): 83.57
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.41
ACD/KOC (pH 7.4): 83.71
Polar Surface Area: 179 Å2
Polarizability: 73.9±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 533.6±7.0 cm3

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