Molecule ID: 71296185

IUPAC Name: cobalt;3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-21-id-3-yl]propanoate

Description: The molecule is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt-precorrin-6B. It is a conjugate base of a cobalt-precorrin-6B.

SMILES: C[C@@]1(CC(=O)[O-])C2=NC(=C1CCC(=O)[O-])C[C@]1(C)N=C(CC3=N[C@H]([C@H](CC(=O)[O-])[C@@]3(C)CCC(=O)[O-])[C@]3(C)[N-]C(=C2)[C@@H](CCC(=O)[O-])[C@]3(C)CC(=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][=C][Branch2][Branch1][S][C][C][=N][C@H1][Branch2][Ring1][#Branch1][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@@][Ring1][=Branch2][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1][C@][Branch1][C][C][N-1][C][=Branch1][Branch1][=C][Ring2][Ring2][Ring1][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@][Ring1][N][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring2][N][C][C][=Branch1][C][=O][O-1].[Co]

InChI: InChI=1S/C44H56N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,25,39H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/p-9/t23-,25+,39-,40-,41+,42+,43+,44+;/m1./s1

Molecular Properties:
- Polar Surface Area: 359.0 Ų
- LogP: nan