Molecule ID: 71306343

IUPAC Name: cobalt;3-[(2S,3S,7S,8S)-7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-3,8,10-trimethyl-2,7-dihydroporphyrin-21,23-diid-2-yl]propanoic acid

Description: The molecule is a metalloporphyrin obtained by formal dehydrogenation across positions 7 and 8 of cobalt-precorrin-3. It is a metalloporphyrin and a cobalt corrinoid. It is a conjugate acid of a cobalt(II)-factor III(8-).

SMILES: Cc1c2nc(cc3nc(cc4[n-]c(cc5[nH]c1c(CC(=O)O)c5CCC(=O)O)c(CCC(=O)[O-])c4CC(=O)O)[C@@H](CCC(=O)O)[C@]3(C)CC(=O)O)[C@@H](CCC(=O)O)[C@]2(C)CC(=O)O.[Co]

SELFIES: [C][C][=C][N][=C][Branch2][#Branch1][Ring1][C][=C][N][=C][Branch2][Branch1][Branch1][C][=C][N-1][C][=Branch2][Ring1][#Branch2][=C][C][NH1][C][Ring1][S][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Ring1][=Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch2][C][C][=Branch1][C][=O][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@][Ring2][Ring2][Branch2][Branch1][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@][Ring2][Branch1][Branch2][Branch1][C][C][C][C][=Branch1][C][=O][O].[Co]

InChI: InChI=1S/C43H48N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h14-16,24-25H,4-13,17-18H2,1-3H3,(H10,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/p-2/t24-,25-,42+,43+;/m1./s1

Molecular Properties:
- Polar Surface Area: 325.0 Ų
- LogP: nan