Molecule ID: 53356663

IUPAC Name: 3-[(8R,13R)-18-[(E)-2-carboxyethenyl]-8,13-bis(carboxymethyl)-3,8,13,17-tetramethyl-7,12-dioxoporphyrin-21,24-diid-2-yl]propanoic acid;iron

Description: The molecule is a ferroheme having four carboxy groups and oxo groups on two of the pyrrole rings. It is a ferroheme, a metallochlorin, a diketone and a tetracarboxylic acid. It is a conjugate acid of a ferroheme d1(4-).

SMILES: CC1=C(/C=C/C(=O)O)C2=NC1=CC1=NC(=CC3=NC(=C(O)[C@]3(C)CC(=O)O)C=c3[n-]c(c(CCC(=O)[O-])c3C)=C2)C(=O)[C@]1(C)CC(=O)O.[Fe]

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

InChI: InChI=1S/C34H32N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h6,8-12H,5,7,13-14H2,1-4H3,(H6,35,36,37,38,39,40,41,42,43,44,45,46,47,48);/p-2/b8-6+;/t33-,34-;/m1./s1

Molecular Properties:
- Polar Surface Area: 210.0 Ų
- LogP: nan