Molecule ID: 5280932

IUPAC Name: 3-[(2S,3S,4Z,7S,11S,17R)-1-acetyl-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-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 five methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction. It is a conjugate acid of a precorrin-5(8-) and a precorrin-5(7-).

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][C@][Ring1][#Branch2][Branch1][C][C][C][C][=Branch1][C][=O][O][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][C@@][Ring1][=Branch2][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][O][C][C][=Branch1][C][=O][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][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)/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1

Molecular Properties:
- Polar Surface Area: 365.0 Ų
- LogP: -2.5