Molecule ID: 46224546

IUPAC Name: 3-[(2Z,5Z)-2-[[3-(2-carboxylatoethyl)-5-[(Z)-[(3Z,4R)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate

Description: The molecule is dicarboxylate anion of (2R,3Z)-phycocyanobilin. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a (2R,3Z)-phycocyanobilin.

SMILES: C/C=C1C(=C\c2[nH]c(/C=c3\[nH]/c(=C\C4=NC(=O)C(CC)=C4C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)\N=C(O)[C@@H]\1C

SELFIES: [C][/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][Ring1][C][C][=C][Ring1][Branch2][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][Branch1][C][O][C@@H1][-\Ring2][Ring2][Branch2][C]

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/h7,13-15,19,34-35H,8-12H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7-,24-13-,27-14-,28-15-/t19-/m1/s1

Molecular Properties:
- Polar Surface Area: 167.0 Ų
- LogP: 3.8