Found 123 results

Search term: MF = 'C_{31}H_{36}N_{2}O_{8}'
ChemSpider 2D Image | Methyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-{2-[(3,4-dimethoxybenzyl)amino]-2-oxoethyl}-2-oxo-1,2,3,4,5,6,7,8-octahydro-4aH-cyclohepta[b]pyridine-4a-carboxylate | C31H36N2O8

Methyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-{2-[(3,4-dimethoxybenzyl)amino]-2-oxoethyl}-2-oxo-1,2,3,4,5,6,7,8-octahydro-4aH-cyclohepta[b]pyridine-4a-carboxylate

  • Molecular FormulaC31H36N2O8
  • Average mass564.626 Da
  • Monoisotopic mass564.247192 Da
  • ChemSpider ID29408163

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4aS)-1-(1,3-Benzodioxol-5-ylméthyl)-3-{2-[(3,4-diméthoxybenzyl)amino]-2-oxoéthyl}-2-oxo-1,2,3,4,5,6,7,8-octahydro-4aH-cyclohepta[b]pyridine-4a-carboxylate de méthyle [French] [ACD/IUPAC Name]
4aH-Cyclohepta[b]pyridine-4a-carboxylic acid, 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[[(3,4-dimethoxyphenyl)methyl]amino]-2-oxoethyl]-1,2,3,4,5,6,7,8-octahydro-2-oxo-, methyl ester, (3S,4aS)- [ACD/Index Name]
Methyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-{2-[(3,4-dimethoxybenzyl)amino]-2-oxoethyl}-2-oxo-1,2,3,4,5,6,7,8-octahydro-4aH-cyclohepta[b]pyridine-4a-carboxylate [ACD/IUPAC Name]
Methyl-(3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-{2-[(3,4-dimethoxybenzyl)amino]-2-oxoethyl}-2-oxo-1,2,3,4,5,6,7,8-octahydro-4aH-cyclohepta[b]pyridin-4a-carboxylat [German] [ACD/IUPAC 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: 782.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.9±3.0 kJ/mol
Flash Point: 427.3±32.9 °C
Index of Refraction: 1.614
Molar Refractivity: 149.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 376.77
ACD/KOC (pH 5.5): 2429.72
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 376.77
ACD/KOC (pH 7.4): 2429.72
Polar Surface Area: 113 Å2
Polarizability: 59.3±0.5 10-24cm3
Surface Tension: 59.8±5.0 dyne/cm
Molar Volume: 429.0±5.0 cm3

Click to predict properties on the Chemicalize site


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