ChemSpider 2D Image | Trimethyl (2S,6aR,11bS)-7-allyl-3-(2,5-dimethyl-3-furoyl)-2,3,6a,7-tetrahydro-1H-pyrrolo[2',3':2,3]pyrido[4,3-b]indole-2,5,6-tricarboxylate | C29H29N3O8

Trimethyl (2S,6aR,11bS)-7-allyl-3-(2,5-dimethyl-3-furoyl)-2,3,6a,7-tetrahydro-1H-pyrrolo[2',3':2,3]pyrido[4,3-b]indole-2,5,6-tricarboxylate

  • Molecular FormulaC29H29N3O8
  • Average mass547.556 Da
  • Monoisotopic mass547.195435 Da
  • ChemSpider ID20577006

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,6aR,11bS)-7-Allyl-3-(2,5-diméthyl-3-furoyl)-2,3,6a,7-tétrahydro-1H-pyrrolo[2',3':2,3]pyrido[4,3-b]indole-2,5,6-tricarboxylate de triméthyle [French] [ACD/IUPAC Name]
1H-Pyrrolo[2',3':2,3]pyrido[4,3-b]indole-2,5,6-tricarboxylic acid, 3-[(2,5-dimethyl-3-furanyl)carbonyl]-2,3,6a,7-tetrahydro-7-(2-propen-1-yl)-, trimethyl ester, (2S,6aR,11bS)- [ACD/Index Name]
Trimethyl (2S,6aR,11bS)-7-allyl-3-(2,5-dimethyl-3-furoyl)-2,3,6a,7-tetrahydro-1H-pyrrolo[2',3':2,3]pyrido[4,3-b]indole-2,5,6-tricarboxylate [ACD/IUPAC Name]
Trimethyl-(2S,6aR,11bS)-7-allyl-3-(2,5-dimethyl-3-furoyl)-2,3,6a,7-tetrahydro-1H-pyrrolo[2',3':2,3]pyrido[4,3-b]indol-2,5,6-tricarboxylat [German] [ACD/IUPAC 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: 660.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 353.4±34.3 °C
Index of Refraction: 1.638
Molar Refractivity: 142.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.71
ACD/KOC (pH 5.5): 586.35
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.71
ACD/KOC (pH 7.4): 586.37
Polar Surface Area: 128 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 397.6±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement