Molecule ID: 91825608

IUPAC Name: cobalt;3-[(4R,6Z,11Z,13S,14S,16Z,18S,19S)-4,8,13-tris(2-carboxylatoethyl)-3,9,14-tris(carboxylatomethyl)-4,14,19,23-tetramethyl-21-oxo-22-oxa-25,26,27-triaza-24-azanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2,5(27),6,8,10(26),11,15(25),16-octaen-18-yl]propanoate

Description: The molecule is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt(II)-factor IV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial metabolite. It is a conjugate base of a cobalt(II)-factor IV.

SMILES: CC1OC(=O)C[C@@]2(C)[C@H](CCC(=O)[O-])C3=NC12C1=C(CC(=O)[O-])[C@@](C)(CCC(=O)[O-])C(=N1)C=c1[n-]c(c(CC(=O)[O-])c1CCC(=O)[O-])=CC1=NC(=C3)[C@@](C)(CC(=O)[O-])[C@@H]1CCC(=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][=N][C][Ring1][S][Ring1][O][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@@][Branch1][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][Ring2][=N][Ring1][#C][C][=C][N-1][C][Branch2][Ring1][Ring2][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][C][C][=Branch1][C][=O][O-1][=C][C][=N][C][=Branch1][Branch1][=C][Ring2][Ring2][=Branch1][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@@H1][Ring1][O][C][C][C][=Branch1][C][=O][O-1].[Co]

InChI: InChI=1S/C44H50N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15-17,20,23-24H,5-14,18-19H2,1-4H3,(H8,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/p-8/t20?,23-,24-,41-,42+,43+,44?;/m1./s1

Molecular Properties:
- Polar Surface Area: 345.0 Ų
- LogP: nan