Molecule ID: 5280917

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

Description: The molecule is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which six methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction. It is a conjugate acid of a precorrin-6X(8-) and a precorrin-6A(7-).

SMILES: C[C@]1(CCC(=O)O)C2=NC(=C1CC(=O)O)[C@]1(C)N/C(=C\C3=NC(=C(CCC(=O)O)[C@]3(C)CC(=O)O)C[C@]3(C)N=C(C2)C(CCC(=O)O)=C3CC(=O)O)[C@@H](CCC(=O)O)[C@]1(C)CC(=O)O

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

InChI: InChI=1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1

Molecular Properties:
- Polar Surface Area: 348.0 Ų
- LogP: -2.1