ChemSpider 2D Image | Trimethyl (2S,6aR,11bS)-3-[(benzyloxy)acetyl]-7-methyl-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)-3-[(benzyloxy)acetyl]-7-methyl-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 ID20576945

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,6aR,11bS)-3-[2-(Benzyloxy)acétyl]-7-méthyl-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-7-methyl-3-[2-(phenylmethoxy)acetyl]-, trimethyl ester, (2S,6aR,11bS)- [ACD/Index Name]
Trimethyl (2S,6aR,11bS)-3-[(benzyloxy)acetyl]-7-methyl-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)-3-[(benzyloxy)acetyl]-7-methyl-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: 656.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 351.0±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: 2.68
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.10
ACD/KOC (pH 5.5): 444.36
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.11
ACD/KOC (pH 7.4): 444.42
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


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