Molecule ID: 70678580

IUPAC Name: cobalt;3-[(4R,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-25,27-diaza-24,26-diazanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2,5(27),7,9,11,15(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-4; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-4.

SMILES: CC1OC(=O)C[C@@]2(C)[C@H](CCC(=O)[O-])C3=CC4=N/C(=C\c5[n-]c(c(CCC(=O)[O-])c5CC(=O)[O-])CC5=NC(=C(CC(=O)[O-])[C@@]5(C)CCC(=O)[O-])C12[N-]3)[C@@H](CCC(=O)[O-])[C@]4(C)CC(=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][=Branch1][Ring1][=C][\C][N-1][C][=Branch2][Ring1][Ring2][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][O-1][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][C][Ring2][Ring2][=N][N-1][Ring2][Ring2][=Branch1][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@][Ring2][Ring2][O][Branch1][C][C][C][C][=Branch1][C][=O][O-1].[Co]

InChI: InChI=1S/C44H51N4O16.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,5-14,16,18-19H2,1-4H3,(H8,46,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;/p-8/b28-15-;/t20?,23-,24-,41-,42+,43+,44?;/m1./s1

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