Molecule ID: 126843468

IUPAC Name: 3-[(2S,3S,7S,8S)-3,8-bis(2-amino-2-oxoethyl)-7,13,17-tris(2-carboxylatoethyl)-12,18-bis(carboxylatomethyl)-3,8-dimethyl-2,7-dihydroporphyrin-21,23-diid-2-yl]propanoate;nickel

Description: The molecule is a cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of nickel-sirohydrochlorin a,c-diamide; major species at pH 7.3. It is a cyclic tetrapyrrole anion and a hexacarboxylic acid anion. It is a conjugate base of a nickel-sirohydrochlorin a,c-diamide.

SMILES: C[C@@]1(CC(=N)[O-])c2cc3[nH]c(cc4[nH]c(cc5nc(cc(n2)[C@H]1CCC(=O)[O-])[C@@](C)(CC([NH-])=O)[C@@H]5CCC(=O)[O-])c(CC(=O)[O-])c4CCC(=O)[O-])c(CCC(=O)[O-])c3CC(=O)[O-].[Ni]

SELFIES: [C][C@@][Branch1][#Branch1][C][C][=Branch1][C][=N][O-1][C][=C][C][NH1][C][Branch2][=Branch1][N][C][=C][NH1][C][=Branch2][Ring2][P][=C][C][=N][C][=Branch2][Ring1][Ring1][=C][C][=Branch1][Ring2][=N][Ring1][S][C@H1][Ring2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O-1][C@@][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][NH1-1][=O][C@@H1][Ring2][Ring1][Ring1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring2][C][C][C][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring2][Branch1][C][C][C][=Branch1][C][=O][O-1].[Ni]

InChI: InChI=1S/C42H48N6O14.Ni/c1-41(17-33(43)49)23(5-9-37(55)56)29-14-27-21(11-39(59)60)19(3-7-35(51)52)25(45-27)13-26-20(4-8-36(53)54)22(12-40(61)62)28(46-26)15-31-42(2,18-34(44)50)24(6-10-38(57)58)30(48-31)16-32(41)47-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H12,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/p-8/t23-,24-,41+,42+;/m1./s1

Molecular Properties:
- Polar Surface Area: 354.0 Ų
- LogP: nan