ChemSpider 2D Image | (7S,10R)-4-[(2S)-2-Butanyl]-17-[(6-hydroxy-2-pyridinyl)carbonyl]-7-(4-methoxybenzyl)-10-methyl-3,6,9,12,17-pentaazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone | C37H46N6O7

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

  • Molecular FormulaC37H46N6O7
  • Average mass686.797 Da
  • Monoisotopic mass686.342773 Da
  • ChemSpider ID71341383

  • 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]-17-[(6-hydroxy-2-pyridinyl)carbonyl]-7-(4-methoxybenzyl)-10-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]-17-[(6-hydroxy-2-pyridinyl)carbonyl]-7-(4-methoxybenzyl)-10-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]-17-[(6-hydroxy-2-pyridinyl)carbonyl]-7-(4-méthoxybenzyl)-10-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, 17-[(6-hydroxy-2-pyridinyl)carbonyl]-7-[(4-methoxyphenyl)methyl]-10-methyl-4-[(1S)-1-methylpropyl]-, (7S,10R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1078.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 163.6±3.0 kJ/mol
Flash Point: 605.8±34.3 °C
Index of Refraction: 1.546
Molar Refractivity: 186.1±0.3 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: -0.03
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.15
ACD/KOC (pH 5.5): 79.09
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.68
ACD/KOC (pH 7.4): 67.26
Polar Surface Area: 179 Å2
Polarizability: 73.8±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 587.6±3.0 cm3

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