ChemSpider 2D Image | (3R,6aS,11bS,11cS)-3-Benzyl-11b-(3-{[(2S,5R)-5-benzyl-3,6-dioxo-2-piperazinyl]methyl}-1H-indol-7-yl)-6a,7,11b,11c-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[3,4-b]indole-1,4(3H,6H)-dione | C40H36N6O4

(3R,6aS,11bS,11cS)-3-Benzyl-11b-(3-{[(2S,5R)-5-benzyl-3,6-dioxo-2-piperazinyl]methyl}-1H-indol-7-yl)-6a,7,11b,11c-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[3,4-b]indole-1,4(3H,6H)-dione

  • Molecular FormulaC40H36N6O4
  • Average mass664.752 Da
  • Monoisotopic mass664.279785 Da
  • ChemSpider ID24639889

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3R,6aS,11bS,11cS)-3-Benzyl-11b-(3-{[(2S,5R)-5-benzyl-3,6-dioxo-2-piperazinyl]methyl}-1H-indol-7-yl)-6a,7,11b,11c-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[3,4-b]indol-1,4(3H,6H)-dion [German] [ACD/IUPAC Name]
(3R,6aS,11bS,11cS)-3-Benzyl-11b-(3-{[(2S,5R)-5-benzyl-3,6-dioxo-2-piperazinyl]methyl}-1H-indol-7-yl)-6a,7,11b,11c-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[3,4-b]indole-1,4(3H,6H)-dione [ACD/IUPAC Name]
(3R,6aS,11bS,11cS)-3-Benzyl-11b-(3-{[(2S,5R)-5-benzyl-3,6-dioxo-2-pipérazinyl]méthyl}-1H-indol-7-yl)-6a,7,11b,11c-tétrahydro-2H-pyrazino[1',2':1,5]pyrrolo[3,4-b]indole-1,4(3H,6H)-dione [French] [ACD/IUPAC Name]
2H-Pyrazino[1',2':1,5]pyrrolo[3,4-b]indole-1,4(3H,6H)-dione, 11b-[3-[[(2S,5R)-3,6-dioxo-5-(phenylmethyl)-2-piperazinyl]methyl]-1H-indol-7-yl]-6a,7,11b,11c-tetrahydro-3-(phenylmethyl)-, (3R,6aS,11bS,11 cS)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.757
Molar Refractivity: 187.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 61.79
ACD/KOC (pH 5.5): 643.13
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 69.67
ACD/KOC (pH 7.4): 725.04
Polar Surface Area: 135 Å2
Polarizability: 74.5±0.5 10-24cm3
Surface Tension: 81.8±5.0 dyne/cm
Molar Volume: 457.9±5.0 cm3

Click to predict properties on the Chemicalize site


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