Molecule ID: 46878471

IUPAC Name: cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate

Description: The molecule is hexaanion of cob(II)yrinic acid arising from global deprotonation of the carboxy groups. It is a conjugate base of a cob(II)yrinic acid.

SMILES: CC1=C2N=C(C=C3N=C(C(C)=C4[N-][C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)[O-])[C@H]5CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]4CCC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CCC(=O)[O-])C(C)(C)[C@@H]2CCC(=O)[O-].[Co+2]

SELFIES: [C][C][=C][N][=C][Branch2][#Branch1][=C][C][=C][N][=C][Branch2][Branch1][S][C][Branch1][C][C][=C][N-1][C@@][Branch1][C][C][Branch2][Ring1][N][C@@H1][N][=C][Ring1][P][C@][Branch1][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][Ring1][O][C][C][=Branch1][C][=O][O-1][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@@H1][Ring2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][O-1][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@@H1][Ring2][Ring2][O][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1].[Co+2]

InChI: InChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H8,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-8/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1

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