Molecule ID: 60160562

IUPAC Name: 3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,7,11,12,15,17-heptamethyl-3,10,15,18,19,21-hexahydrocorrin-3-yl]propanoic acid

Description: The molecule is a precorrin containing seven C-methyl groups introduced into the tetrapyrrole framework. It is a conjugate acid of a precorrin-7(6-).

SMILES: CC1=C(CCC(=O)O)C2=N[C@@]1(C)CC1=C(CCC(=O)O)[C@](C)(CC(=O)O)C(=N1)/C=C1\N[C@@](C)([C@@H]3N=C(C2C)[C@](C)(CCC(=O)O)[C@H]3CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]1CCC(=O)O

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

InChI: InChI=1S/C44H58N4O14/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56/h17,21,25-26,39,47H,8-16,18-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b27-17-/t21?,25-,26+,39-,40-,41+,42+,43+,44+/m1/s1

Molecular Properties:
- Polar Surface Area: 310.0 Ų
- LogP: -0.2