ChemSpider 2D Image | 3-(2-{[3-(2-Carboxyethyl)-3a,6-dimethyl-7-oxo-3a,4,6,7-tetrahydro-1H-pyrrolo[3',2':5,6]cyclohepta[1,2-b]pyrrol-2-yl]methyl}-4-methyl-5-[(E)-(3-methyl-5-oxo-4-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)meth
yl]-1H-pyrrol-3-yl)propanoic acid | C33H36N4O6

3-(2-{[3-(2-Carboxyethyl)-3a,6-dimethyl-7-oxo-3a,4,6,7-tetrahydro-1H-pyrrolo[3',2':5,6]cyclohepta[1,2-b]pyrrol-2-yl]methyl}-4-methyl-5-[(E)-(3-methyl-5-oxo-4-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)meth yl]-1H-pyrrol-3-yl)propanoic acid

  • Molecular FormulaC33H36N4O6
  • Average mass584.662 Da
  • Monoisotopic mass584.263489 Da
  • ChemSpider ID4946083
  • Double-bond stereo - Double-bond stereo


More details:






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

1H-Cyclohepta[1,2-b:6,5-b']dipyrrole-3-propanoic acid, 2-[[3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-1,5-dihydro-3-methyl-5-oxo-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-3a,4,6,7-tetrahyd ro-3a,6-dimethyl-7-oxo- [ACD/Index Name]
3-(2-{[3-(2-Carboxyethyl)-3a,6-dimethyl-7-oxo-3a,4,6,7-tetrahydro-1H-pyrrolo[3',2':5,6]cyclohepta[1,2-b]pyrrol-2-yl]methyl}-4-methyl-5-[(E)-(3-methyl-5-oxo-4-vinyl-1,5-dihydro-2H-pyrrol-2-yliden)methy l]-1H-pyrrol-3-yl)propansäure [German] [ACD/IUPAC Name]
3-(2-{[3-(2-Carboxyethyl)-3a,6-dimethyl-7-oxo-3a,4,6,7-tetrahydro-1H-pyrrolo[3',2':5,6]cyclohepta[1,2-b]pyrrol-2-yl]methyl}-4-methyl-5-[(E)-(3-methyl-5-oxo-4-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)meth yl]-1H-pyrrol-3-yl)propanoic acid [ACD/IUPAC Name]
Acide 3-(2-{[3-(2-carboxyéthyl)-3a,6-diméthyl-7-oxo-3a,4,6,7-tétrahydro-1H-pyrrolo[3',2':5,6]cyclohepta[1,2-b]pyrrol-2-yl]méthyl}-4-méthyl-5-[(E)-(3-méthyl-5-oxo-4-vinyl-1,5-dihydro-2H-pyrrol-2-ylidèn e)méthyl]-1H-pyrrol-3-yl)propanoïque [French] [ACD/IUPAC Name]
1H-Cyclohepta(2,1-b:4,5-b')dipyrrole-6-propanoic acid, 7-((3-(2-carboxyethyl)-5-((4-ethenyl-1,5-dihydro-3-methyl-5-oxo-2H-pyrrol-2-ylidene)methyl)-4-methyl-1H-pyrrol-2-yl)methyl)-2,3,5,5a-tetrahydro-3,5a-dimethyl-2-oxo-
83664-21-5 [RN]
Lumirubin
Lumirubin IX
Lumirubin xiii

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.673
Molar Refractivity: 158.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 1.35
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 161 Å2
Polarizability: 63.0±0.5 10-24cm3
Surface Tension: 53.3±7.0 dyne/cm
Molar Volume: 423.8±7.0 cm3

Click to predict properties on the Chemicalize site






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