ChemSpider 2D Image | 3-[(2E)-2-({3-(2-Carboxyethyl)-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl}methylene)-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid | C25H27N3O6

3-[(2E)-2-({3-(2-Carboxyethyl)-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl}methylene)-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid

  • Molecular FormulaC25H27N3O6
  • Average mass465.498 Da
  • Monoisotopic mass465.189972 Da
  • ChemSpider ID74849498

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrrole-3-propanoic acid, 2-[(E)-[3-(2-carboxyethyl)-1,5-dihydro-4-methyl-5-oxo-2H-pyrrol-2-ylidene]methyl]-5-[(Z)-(4-ethenyl-1,5-dihydro-3-methyl-5-oxo-2H-pyrrol-2-ylidene)methyl]-4-methyl- [ACD/Index Name]
3-[(2E)-2-({3-(2-Carboxyethyl)-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-1,5-dihydro-2H-pyrrol-2-yliden)methyl]-1H-pyrrol-2-yl}methylen)-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-3-yl]propansäure [German] [ACD/IUPAC Name]
3-[(2E)-2-({3-(2-Carboxyethyl)-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl}methylene)-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid [ACD/IUPAC Name]
Acide 3-[(2E)-2-({3-(2-carboxyéthyl)-4-méthyl-5-[(Z)-(3-méthyl-5-oxo-4-vinyl-1,5-dihydro-2H-pyrrol-2-ylidène)méthyl]-1H-pyrrol-2-yl}méthylène)-4-méthyl-5-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoïque [French] [ACD/IUPAC Name]
Biotripyrrin-b

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

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

Density: 1.4±0.1 g/cm3
Boiling Point: 879.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.9±3.0 kJ/mol
Flash Point: 485.8±34.3 °C
Index of Refraction: 1.695
Molar Refractivity: 128.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.14
ACD/LogD (pH 5.5): -0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.47
ACD/LogD (pH 7.4): -3.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 70.2±3.0 dyne/cm
Molar Volume: 335.3±3.0 cm3

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