ChemSpider 2D Image | Methyl (7aS,11aR)-8-ethyl-10-methyl-6-oxo-6,7,7a,8,9,10,11,12-octahydropyrido[3',4':4,5]cyclohepta[1,2-b]indole-11a(5H)-carboxylate | C21H26N2O3

Methyl (7aS,11aR)-8-ethyl-10-methyl-6-oxo-6,7,7a,8,9,10,11,12-octahydropyrido[3',4':4,5]cyclohepta[1,2-b]indole-11a(5H)-carboxylate

  • Molecular FormulaC21H26N2O3
  • Average mass354.443 Da
  • Monoisotopic mass354.194336 Da
  • ChemSpider ID77414487

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(7aS,11aR)-8-Éthyl-10-méthyl-6-oxo-6,7,7a,8,9,10,11,12-octahydropyrido[3',4':4,5]cyclohepta[1,2-b]indole-11a(5H)-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (7aS,11aR)-8-ethyl-10-methyl-6-oxo-6,7,7a,8,9,10,11,12-octahydropyrido[3',4':4,5]cyclohepta[1,2-b]indole-11a(5H)-carboxylate [ACD/IUPAC Name]
Methyl-(7aS,11aR)-8-ethyl-10-methyl-6-oxo-6,7,7a,8,9,10,11,12-octahydropyrido[3',4':4,5]cyclohepta[1,2-b]indol-11a(5H)-carboxylat [German] [ACD/IUPAC Name]
Pyrido[3',4':4,5]cyclohept[1,2-b]indole-11a(5H)-carboxylic acid, 8-ethyl-6,7,7a,8,9,10,11,12-octahydro-10-methyl-6-oxo-, methyl ester, (7aS,11aR)- [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: 506.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.2±30.1 °C
Index of Refraction: 1.594
Molar Refractivity: 100.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.89
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 8.25
ACD/KOC (pH 7.4): 70.14
Polar Surface Area: 62 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 295.9±3.0 cm3

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