Molecule ID: 46224547

IUPAC Name: 3-[(2Z,5Z)-2-[[3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(3Z)-3-ethylidene-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate

Description: The molecule is dicarboxylate anion of (3Z)-phycocyanobilin. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a (3Z)-phycoerythrobilin.

SMILES: C=CC1=C(C)C(Cc2[nH]c(/C=c3\[nH]/c(=C\C4=NC(=O)C(C)/C4=C/C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)N=C1O

SELFIES: [C][=C][C][=C][Branch1][C][C][C][Branch2][Branch1][O][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-1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring1][S][C][N][=C][Ring2][Ring2][Branch2][O]

InChI: InChI=1S/C33H38N4O6/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/h7-8,14-15,19,26,34-35H,2,9-13H2,1,3-6H3,(H,36,43)(H,38,39)(H,40,41)/p-2/b20-7-,25-14-,29-15-

Molecular Properties:
- Polar Surface Area: 167.0 Ų
- LogP: 3.6