Molecule ID: 20849088

IUPAC Name: 3-[8,13,18-tris(2-carboxylatoethyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate

Description: The molecule is a cyclic tetrapyrrole anion obtained by deprotonation of the four carboxy groups of coproporphyrin III; major species at pH 7.3. It is a conjugate base of a coproporphyrin III.

SMILES: CC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)C(CCC(=O)[O-])=C3C

SELFIES: [C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=C][C][=N][C][=Branch2][Branch1][Ring1][=C][C][NH1][C][Branch2][Ring1][=N][C][=C][NH1][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][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring1][=Branch2][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring2][Branch1][C]

InChI: InChI=1S/C36H38N4O8/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/h13-16,38,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4

Molecular Properties:
- Polar Surface Area: 218.0 Ų
- LogP: 5.2