ChemSpider 2D Image | 3-Ethyl 2,5,6-trimethyl (2S,6aR,11bS)-7-benzyl-1,2,6a,7-tetrahydro-3H-pyrrolo[2',3':2,3]pyrido[4,3-b]indole-2,3,5,6-tetracarboxylate | C29H29N3O8

3-Ethyl 2,5,6-trimethyl (2S,6aR,11bS)-7-benzyl-1,2,6a,7-tetrahydro-3H-pyrrolo[2',3':2,3]pyrido[4,3-b]indole-2,3,5,6-tetracarboxylate

  • Molecular FormulaC29H29N3O8
  • Average mass547.556 Da
  • Monoisotopic mass547.195435 Da
  • ChemSpider ID20576939

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,6aR,11bS)-7-Benzyl-1,2,6a,7-tétrahydro-3H-pyrrolo[2',3':2,3]pyrido[4,3-b]indole-2,3,5,6-tétracarboxylate de 3-éthyle et de 2,5,6-triméthyle [French] [ACD/IUPAC Name]
3-Ethyl 2,5,6-trimethyl (2S,6aR,11bS)-7-benzyl-1,2,6a,7-tetrahydro-3H-pyrrolo[2',3':2,3]pyrido[4,3-b]indole-2,3,5,6-tetracarboxylate [ACD/IUPAC Name]
3-Ethyl-2,5,6-trimethyl-(2S,6aR,11bS)-7-benzyl-1,2,6a,7-tetrahydro-3H-pyrrolo[2',3':2,3]pyrido[4,3-b]indol-2,3,5,6-tetracarboxylat [German] [ACD/IUPAC Name]
3H-Pyrrolo[2',3':2,3]pyrido[4,3-b]indole-2,3,5,6-tetracarboxylic acid, 1,2,6a,7-tetrahydro-7-(phenylmethyl)-, 3-ethyl 2,5,6-trimethyl ester, (2S,6aR,11bS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 658.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.9±3.0 kJ/mol
Flash Point: 351.8±34.3 °C
Index of Refraction: 1.636
Molar Refractivity: 143.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 128.80
ACD/KOC (pH 5.5): 1126.91
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.81
ACD/KOC (pH 7.4): 1126.95
Polar Surface Area: 124 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 399.3±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement