Molecule ID: 70678925

IUPAC Name: iron;3-[8,12,17-tris(2-carboxylatoethyl)-3,7,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate

Description: The molecule is a cyclic tetrapyrrole anion obtained by the deprotonation of the four carboxy functions of Fe-coproporphyrin III. It has a role as a cofactor. It is a cyclic tetrapyrrole anion and a tetracarboxylic acid anion. It is a conjugate base of a Fe-coproporphyrin III.

SMILES: CC1=C(CCC(=O)[O-])c2cc3nc(cc4[n-]c(cc5[n-]c(cc1n2)c(C)c5CCC(=O)[O-])c(C)c4CCC(=O)[O-])C(C)=C3CCC(=O)[O-].[Fe]

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

InChI: InChI=1S/C36H38N4O8.Fe/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;/h13-16H,5-12H2,1-4H3,(H6,37,38,39,40,41,42,43,44,45,46,47,48);/p-6

Molecular Properties:
- Polar Surface Area: 187.0 Ų
- LogP: nan