ChemSpider 2D Image | Methyl (3S,4aR)-3-{2-[(3,4-dimethoxybenzyl)amino]-2-oxoethyl}-1-[2-(3,4-dimethoxyphenyl)ethyl]-6,6-dimethyl-2-oxo-1,3,4,5,6,7-hexahydro-4a(2H)-quinolinecarboxylate | C34H44N2O8

Methyl (3S,4aR)-3-{2-[(3,4-dimethoxybenzyl)amino]-2-oxoethyl}-1-[2-(3,4-dimethoxyphenyl)ethyl]-6,6-dimethyl-2-oxo-1,3,4,5,6,7-hexahydro-4a(2H)-quinolinecarboxylate

  • Molecular FormulaC34H44N2O8
  • Average mass608.722 Da
  • Monoisotopic mass608.309753 Da
  • ChemSpider ID29408231
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3S,4aR)-3-{2-[(3,4-Diméthoxybenzyl)amino]-2-oxoéthyl}-1-[2-(3,4-diméthoxyphényl)éthyl]-6,6-diméthyl-2-oxo-1,3,4,5,6,7-hexahydro-4a(2H)-quinoléinecarboxylate de méthyle [French] [ACD/IUPAC Name]
4a(2H)-Quinolinecarboxylic acid, 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[[(3,4-dimethoxyphenyl)methyl]amino]-2-oxoethyl]-1,3,4,5,6,7-hexahydro-6,6-dimethyl-2-oxo-, methyl ester, (3S,4aR)- [ACD/Index Name]
Methyl (3S,4aR)-3-{2-[(3,4-dimethoxybenzyl)amino]-2-oxoethyl}-1-[2-(3,4-dimethoxyphenyl)ethyl]-6,6-dimethyl-2-oxo-1,3,4,5,6,7-hexahydro-4a(2H)-quinolinecarboxylate [ACD/IUPAC Name]
Methyl-(3S,4aR)-3-{2-[(3,4-dimethoxybenzyl)amino]-2-oxoethyl}-1-[2-(3,4-dimethoxyphenyl)ethyl]-6,6-dimethyl-2-oxo-1,3,4,5,6,7-hexahydro-4a(2H)-chinolincarboxylat [German] [ACD/IUPAC 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: 778.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.3±3.0 kJ/mol
Flash Point: 424.5±32.9 °C
Index of Refraction: 1.581
Molar Refractivity: 165.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1053.17
ACD/KOC (pH 5.5): 5071.11
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1053.17
ACD/KOC (pH 7.4): 5071.11
Polar Surface Area: 113 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 496.3±5.0 cm3

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