Molecule ID: 86289388

IUPAC Name: 3-[(2S,3S,4Z,7S,11S,17R)-1-acetyl-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate

Description: The molecule is a precorrin carboxylic acid anion that is a heptaanionic form of precorrin-5. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a precorrin-5. It is a conjugate acid of a precorrin-5(8-).

SMILES: CC(=O)C12N/C(=C\C3=NC(=C(CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C[C@]3(C)N=C(CC4=NC1=C(CC(=O)[O-])[C@@]4(C)CCC(=O)[O-])C(CCC(=O)[O-])=C3CC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]2(C)CC(=O)O

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

InChI: InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/p-7/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1

Molecular Properties:
- Polar Surface Area: 389.0 Ų
- LogP: 2.7