ChemSpider 2D Image | Trimethyl (2S,6aR,11bS)-7-allyl-3-[(benzyloxy)acetyl]-2,3,6a,7-tetrahydro-1H-pyrrolo[2',3':2,3]pyrido[4,3-b]indole-2,5,6-tricarboxylate | C31H31N3O8

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

  • Molecular FormulaC31H31N3O8
  • Average mass573.593 Da
  • Monoisotopic mass573.211121 Da
  • ChemSpider ID26373909

  • 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-(benzyloxy)acétyl]-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, 2,3,6a,7-tetrahydro-3-[2-(phenylmethoxy)acetyl]-7-(2-propen-1-yl)-, trimethyl ester, (2S,6aR,11bS)- [ACD/Index Name]
Trimethyl (2S,6aR,11bS)-7-allyl-3-[(benzyloxy)acetyl]-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-[(benzyloxy)acetyl]-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: 1.3±0.1 g/cm3
Boiling Point: 674.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 362.0±34.3 °C
Index of Refraction: 1.624
Molar Refractivity: 152.4±0.5 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 85.02
ACD/KOC (pH 5.5): 837.06
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 85.02
ACD/KOC (pH 7.4): 837.09
Polar Surface Area: 124 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 431.4±7.0 cm3

Click to predict properties on the Chemicalize site


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