Molecule ID: 71627164

IUPAC Name: 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[4-ethenyl-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoic acid

Description: The molecule is a biladiene that is the 15-oxo derivative of beta-bilirubin. It is a member of biladienes and a dicarboxylic acid. It is a conjugate acid of a 15-oxo-beta-bilirubin(2-).

SMILES: C=CC1=C(C)/C(=C/c2[nH]c(C(=O)c3[nH]c(/C=C4\N=C(O)C(C)=C4CCC(=O)O)c(CCC(=O)O)c3C)c(C)c2C=C)N=C1O

SELFIES: [C][=C][C][=C][Branch1][C][C][/C][=Branch2][Branch1][S][=C][/C][NH1][C][Branch2][Ring2][#C][C][=Branch1][C][=O][C][NH1][C][Branch2][Ring1][=Branch1][/C][=C][\N][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring2][Ring1][#Branch1][C][=C][Branch1][C][C][C][=Ring2][Ring1][S][C][=C][N][=C][Ring2][Ring2][=Branch2][O]

InChI: InChI=1S/C33H34N4O7/c1-7-19-16(4)29(34-24(19)13-23-15(3)20(8-2)33(44)36-23)31(42)30-17(5)21(9-11-27(38)39)25(35-30)14-26-22(10-12-28(40)41)18(6)32(43)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/b23-13-,26-14-

Molecular Properties:
- Polar Surface Area: 181.0 Ų
- LogP: 2.9