Molecule ID: 25245987

IUPAC Name: 3-[(1Z,2S,3S,4Z,7S,8S,9Z)-7,13,17-tris(2-carboxylatoethyl)-3,8,12,18-tetrakis(carboxylatomethyl)-3,8-dimethyl-2,7,15,21,23,24-hexahydroporphyrin-21-ium-2-yl]propanoate

Description: The molecule is heptaanionic form of precorrin-2. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a precorrin-2.

SMILES: C[C@@]1(CC(=O)O)/C2=C/c3[nH]c(c(CCC(=O)[O-])c3CC(=O)[O-])Cc3[nH]c(c(CC(=O)[O-])c3CCC(=O)[O-])/C=C3\N/C(=C\C(=N2)[C@H]1CCC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CCC(=O)[O-]

SELFIES: [C][C@@][Branch1][#Branch1][C][C][=Branch1][C][=O][O][/C][=C][/C][NH1][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][NH1][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][=Branch2][Ring1][Ring2][=C][\C][=Branch1][Branch1][=N][Ring2][Ring2][=Branch1][C@H1][Ring2][Ring2][N][C][C][C][=Branch1][C][=O][O-1][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@@H1][Ring2][Ring1][Ring1][C][C][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-7/b29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1

Molecular Properties:
- Polar Surface Area: 382.0 Ų
- LogP: 3.0