3-(2-{[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-3H-pyrrol-2-yl]methyl}-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-3H-pyrrol-3-yl)propanoic acid

• ChemBase ID: 106145
• Molecular Formular: C33H36N4O6
• Molecular Mass: 584.66214
• Monoisotopic Mass: 584.26348489
• SMILES: CC1=C(/C=C/2\NC(=O)C(=C2C)C=C)N=C(CC2=NC(=C(C)C2CCC(=O)O)/C=C/2\NC(=O)C(=C2C=C)C)C1CCC(=O)O
• Canonical SMILES: C=CC1=C(C)/C(=C/C2=C(C)C(C(=N2)CC2=NC(=C(C2CCC(=O)O)C)/C=C/2\NC(=O)C(=C2C=C)C)CCC(=O)O)/NC1=O
• InChI: InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,22-23H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)
• InChIKey: KRAPUBRHQOHVHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-3H-pyrrol-2-yl]methyl}-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-3H-pyrrol-3-yl)propanoic acid
• IUPAC Traditional name: 3-(2-{[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxo-1H-pyrrol-2-ylidene)methyl]-4-methyl-3H-pyrrol-2-yl]methyl}-5-[(4-ethenyl-3-methyl-5-oxo-1H-pyrrol-2-ylidene)methyl]-4-methyl-3H-pyrrol-3-yl)propanoic acid
• Synonyms: BILIRUBIN

Database IDs

• CAS Number: 635-65-4
• EC Number: 211-239-7
• PubChem SID: 162087284
• PubChem CID: 6474108

CALCULATED PROPERTIES

• Acid pKa: 3.6474164
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.0155885
• LogD (pH = 7.4): -4.11985
• Log P: -1.9601654
• Molar Refractivity: 168.4252 cm^3
• Polarizability: 61.578358 Å^3
• Polar Surface Area: 157.52 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C, Protect from light
• RTECS: DU3038000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02199474

From porcine gallbladder
Purity: 99%