Molecule ID: 70678586

IUPAC Name: cobalt;3-[(4R,6Z,10S,14S,16Z,18S,19S)-4,8,13-tris(2-carboxylatoethyl)-3,9,14-tris(carboxylatomethyl)-4,10,14,19,23-pentamethyl-21-oxo-22-oxa-25,27-diaza-24,26-diazanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2,5(27),6,8,12,15(25),16-heptaen-18-yl]propanoate

Description: The molecule is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-5A; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-5A.

SMILES: CC1OC(=O)C[C@@]2(C)[C@H](CCC(=O)[O-])C3=CC4=NC(=C(CCC(=O)[O-])[C@]4(C)CC(=O)[O-])C[C@]4(C)[N-]C(=CC5=NC(=C(CC(=O)[O-])[C@@]5(C)CCC(=O)[O-])C12[N-]3)C(CCC(=O)[O-])=C4CC(=O)[O-].[Co]

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

InChI: InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24H,6-15,18-20H2,1-5H3,(H9,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/p-9/t21?,24-,41-,42+,43+,44+,45?;/m1./s1

Molecular Properties:
- Polar Surface Area: 334.0 Ų
- LogP: nan