Molecule ID: 70678994

IUPAC Name: cobalt;3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,11,12,15,17-octamethyl-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-8. It is a conjugate base of a cobalt-precorrin-8.

SMILES: CC1=C2[N-][C@@](C)([C@@H]3N=C(C(C)C4=N[C@@](C)(CC5=C(CCC(=O)[O-])[C@](C)(CC(=O)[O-])C1=N5)C(C)=C4CCC(=O)[O-])[C@](C)(CCC(=O)[O-])[C@H]3CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]2CCC(=O)[O-].[Co]

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

InChI: InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40H,9-20H2,1-8H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/p-8/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1

Molecular Properties:
- Polar Surface Area: 319.0 Ų
- LogP: nan