Molecule ID: 70678588

IUPAC Name: cobalt;3-[(1Z,2S,3S,4Z,7S,8S,9Z)-7,13,17-tris(2-carboxylatoethyl)-3,8,12,18-tetrakis(carboxylatomethyl)-3,8,10-trimethyl-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-3; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-3.

SMILES: C/C1=C2/N=C(C=C3N=C(C=C4[N-]C(=C(CCC(=O)[O-])C4CC(=O)[O-])Cc4[n-]c1c(CC(=O)[O-])c4CCC(=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][Ring2][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][Ring1][#Branch2][C][C][=Branch1][C][=O][O-1][C][C][N-1][C][Ring2][Ring1][O][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Ring1][=Branch2][C][C][C][=Branch1][C][=O][O-1][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@][Ring2][Ring2][Branch2][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@][Ring2][Branch1][Branch2][Branch1][C][C][C][C][=Branch1][C][=O][O-1].[Co]

InChI: InChI=1S/C43H49N4O16.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;/h15-16,22,24-25H,4-14,17-18H2,1-3H3,(H9,44,45,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q-1;/p-9/b41-19-;/t22?,24-,25-,42+,43+;/m1./s1

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