ChemSpider 2D Image | (7S)-7-[(2S)-2-Butanyl]-13-(2-methoxyisonicotinoyl)-1,5,8,13,17,23-hexaazatricyclo[17.5.2.0~22,25~]hexacosa-19,21,25-triene-6,9,18,24-tetrone | C31H41N7O6

(7S)-7-[(2S)-2-Butanyl]-13-(2-methoxyisonicotinoyl)-1,5,8,13,17,23-hexaazatricyclo[17.5.2.022,25]hexacosa-19,21,25-triene-6,9,18,24-tetrone

  • Molecular FormulaC31H41N7O6
  • Average mass607.701 Da
  • Monoisotopic mass607.311829 Da
  • ChemSpider ID76831643

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(7S)-7-[(2S)-2-Butanyl]-13-(2-methoxyisonicotinoyl)-1,5,8,13,17,23-hexaazatricyclo[17.5.2.022,25]hexacosa-19,21,25-trien-6,9,18,24-tetron [German] [ACD/IUPAC Name]
(7S)-7-[(2S)-2-Butanyl]-13-(2-methoxyisonicotinoyl)-1,5,8,13,17,23-hexaazatricyclo[17.5.2.022,25]hexacosa-19,21,25-triene-6,9,18,24-tetrone [ACD/IUPAC Name]
(7S)-7-[(2S)-2-Butanyl]-13-(2-méthoxyisonicotinoyl)-1,5,8,13,17,23-hexaazatricyclo[17.5.2.022,25]hexacosa-19,21,25-triène-6,9,18,24-tétrone [French] [ACD/IUPAC Name]
1,22-Ethanediylidene-5H-imidazo[1,5-h][1,4,8,13,17]pentaazacycloheneicosine-3,9,12,21(2H,6H)-tetrone, 7,8,10,11,13,14,15,16,17,18,19,20-dodecahydro-16-[(2-methoxy-4-pyridinyl)carbonyl]-10-[(1S)-1-meth ylpropyl]-, (10S)- [ACD/Index Name]
(7S)-13-(2-methoxyisonicotinoyl)-7-[(1S)-1-methylpropyl]-1,5,8,13,17,23-hexaazatricyclo[17.5.2.022,25]hexacosa-19,21,25-triene-6,9,18,24-tetrone

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: 1.620
Molar Refractivity: 162.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -0.42
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.27
ACD/KOC (pH 5.5): 81.12
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 3.27
ACD/KOC (pH 7.4): 81.23
Polar Surface Area: 162 Å2
Polarizability: 64.4±0.5 10-24cm3
Surface Tension: 66.0±5.0 dyne/cm
Molar Volume: 462.4±5.0 cm3

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