Molecule ID: 6508737

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

Description: The molecule is a biladiene that is a linear tetrapyrrole and a regioisomer of bilirubin IXalpha, in which the dipyrroles are of endovinyl type only. It is a member of biladienes and a dicarboxylic acid.

SMILES: C=CC1=C(C)C(O)=N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3\N=C(O)C(C)=C3C=C)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C

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

InChI: InChI=1S/C33H36N4O6/c1-7-20-18(5)32(42)36-26(20)13-24-16(3)22(9-11-30(38)39)28(34-24)15-29-23(10-12-31(40)41)17(4)25(35-29)14-27-21(8-2)19(6)33(43)37-27/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/b26-13-,27-14-

Molecular Properties:
- Polar Surface Area: 164.0 Ų
- LogP: 2.9