ChemSpider 2D Image | (7S,10R)-4-[(2S)-2-Butanyl]-7-(4-methoxybenzyl)-10-methyl-17-[(6-methyl-2-pyridinyl)methyl]-3,6,9,12,17-pentaazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone | C38H50N6O5

(7S,10R)-4-[(2S)-2-Butanyl]-7-(4-methoxybenzyl)-10-methyl-17-[(6-methyl-2-pyridinyl)methyl]-3,6,9,12,17-pentaazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone

  • Molecular FormulaC38H50N6O5
  • Average mass670.841 Da
  • Monoisotopic mass670.384277 Da
  • ChemSpider ID71340806

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(7S,10R)-4-[(2S)-2-Butanyl]-7-(4-methoxybenzyl)-10-methyl-17-[(6-methyl-2-pyridinyl)methyl]-3,6,9,12,17-pentaazabicyclo[17.2.2]tricosa-1(21),19,22-trien-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(7S,10R)-4-[(2S)-2-Butanyl]-7-(4-methoxybenzyl)-10-methyl-17-[(6-methyl-2-pyridinyl)methyl]-3,6,9,12,17-pentaazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone [ACD/IUPAC Name]
(7S,10R)-4-[(2S)-2-Butanyl]-7-(4-méthoxybenzyl)-10-méthyl-17-[(6-méthyl-2-pyridinyl)méthyl]-3,6,9,12,17-pentaazabicyclo[17.2.2]tricosa-1(21),19,22-triène-2,5,8,11-tétrone [French] [ACD/IUPAC Name]
3,6,9,12,17-Pentaazabicyclo[17.2.2]tricosa-19,21,22-triene-2,5,8,11-tetrone, 7-[(4-methoxyphenyl)methyl]-10-methyl-4-[(1S)-1-methylpropyl]-17-[(6-methyl-2-pyridinyl)methyl]-, (7S,10R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 943.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.5±3.0 kJ/mol
Flash Point: 524.6±34.3 °C
Index of Refraction: 1.534
Molar Refractivity: 188.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.76
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 17.38
ACD/KOC (pH 7.4): 246.76
Polar Surface Area: 142 Å2
Polarizability: 74.7±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 606.8±3.0 cm3

Click to predict properties on the Chemicalize site


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