ChemSpider 2D Image | (3R,5aR,10bS,11aS)-10b-(3-{[(2S,5R)-5-Benzyl-3,6-dioxo-2-piperazinyl]methyl}-1H-indol-1-yl)-3-isobutyl-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione | C37H38N6O4

(3R,5aR,10bS,11aS)-10b-(3-{[(2S,5R)-5-Benzyl-3,6-dioxo-2-piperazinyl]methyl}-1H-indol-1-yl)-3-isobutyl-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione

  • Molecular FormulaC37H38N6O4
  • Average mass630.735 Da
  • Monoisotopic mass630.295471 Da
  • ChemSpider ID28288281

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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(3R,5aR,10bS,11aS)-10b-(3-{[(2S,5R)-5-Benzyl-3,6-dioxo-2-piperazinyl]methyl}-1H-indol-1-yl)-3-isobutyl-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indol-1,4(3H,5aH)-dion [German] [ACD/IUPAC Name]
(3R,5aR,10bS,11aS)-10b-(3-{[(2S,5R)-5-Benzyl-3,6-dioxo-2-piperazinyl]methyl}-1H-indol-1-yl)-3-isobutyl-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione [ACD/IUPAC Name]
(3R,5aR,10bS,11aS)-10b-(3-{[(2S,5R)-5-Benzyl-3,6-dioxo-2-pipérazinyl]méthyl}-1H-indol-1-yl)-3-isobutyl-6,10b,11,11a-tétrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione [French] [ACD/IUPAC Name]
2H-Pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione, 10b-[3-[[(2S,5R)-3,6-dioxo-5-(phenylmethyl)-2-piperazinyl]methyl]-1H-indol-1-yl]-6,10b,11,11a-tetrahydro-3-(2-methylpropyl)-, (3R,5aR,10bS ,11aS)- [ACD/Index Name]
(+)-pestalazine B

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1000.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.2±3.0 kJ/mol
Flash Point: 558.8±34.3 °C
Index of Refraction: 1.752
Molar Refractivity: 176.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.44
ACD/KOC (pH 5.5): 746.24
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.50
ACD/KOC (pH 7.4): 746.87
Polar Surface Area: 125 Å2
Polarizability: 69.9±0.5 10-24cm3
Surface Tension: 62.5±7.0 dyne/cm
Molar Volume: 431.9±7.0 cm3

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