Molecule ID: 70678585

IUPAC Name: cobalt;3-[(1Z,2S,3S,4Z,7S,11S,14Z,17R,18R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-10,18-dihydro-3H-corrin-21,23-diid-3-yl]propanoate

Description: The molecule is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-5B; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-5B.

SMILES: C[C@@]1(CC(=O)[O-])C2=NC(=C1CCC(=O)[O-])C[C@]1(C)[N-]C(=CC3=N/C(=C4\[N-]C(=C2)[C@@H](CCC(=O)[O-])[C@]4(C)CC(=O)[O-])[C@H](CC(=O)[O-])[C@@]3(C)CCC(=O)[O-])C(CCC(=O)[O-])=C1CC(=O)[O-].[Co]

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

InChI: InChI=1S/C43H52N4O16.Co/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38;/h15-16,21,24H,5-14,17-19H2,1-4H3,(H10,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/p-10/b39-38-;/t21-,24+,40-,41+,42+,43+;/m1./s1

Molecular Properties:
- Polar Surface Area: 348.0 Ų
- LogP: nan