Molecule ID: 70678583

IUPAC Name: cobalt;3-[(1Z,2S,3S,4Z,7S,8S,9Z)-7,13,17-tris(2-carboxylatoethyl)-3,8,12,18-tetrakis(carboxylatomethyl)-3,8-dimethyl-2,7,15,18-tetrahydroporphyrin-21,23-diid-2-yl]propanoate

Description: The molecule is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-2; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-2.

SMILES: C[C@@]1(CC(=O)[O-])C2=CC3=N/C(=C\c4[n-]c(c(CCC(=O)[O-])c4CC(=O)[O-])CC4=C(CCC(=O)[O-])C(CC(=O)[O-])C(=CC(=N2)[C@H]1CCC(=O)[O-])[N-]4)[C@@](C)(CC(=O)[O-])[C@@H]3CCC(=O)[O-].[Co]

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

InChI: InChI=1S/C42H47N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h14-16,21,23-24H,3-13,17-18H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;/p-9/b31-15-;/t21?,23-,24-,41+,42+;/m1./s1

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