Molecule ID: 25246013

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-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate

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

SMILES: C=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(/C=C4\N=C(O)[C@H](C)\C4=C\C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)=NC1=O

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@H1][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/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/h7-8,13-15,19,34-35H,2,9-12H2,1,3-6H3,(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: 3.7