Molecule ID: 5280811

IUPAC Name: 3-[(1Z,2S,3S,4Z,7S,8S,9Z)-7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-3,8,10-trimethyl-2,7,15,21,23,24-hexahydroporphyrin-2-yl]propanoic acid

Description: The molecule is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which three methyl groups have been introduced at positions 2, 7 and 20 of the tetrapyrrole framework. It is a conjugate acid of a precorrin-3A(7-).

SMILES: C/C1=C2/N=C(/C=C3\N/C(=C\c4[nH]c(c(CCC(=O)O)c4CC(=O)O)Cc4[nH]c1c(CC(=O)O)c4CCC(=O)O)[C@@H](CCC(=O)O)[C@]3(C)CC(=O)O)[C@@H](CCC(=O)O)[C@]2(C)CC(=O)O

SELFIES: [C][/C][=C][/N][=C][Branch2][#Branch1][Ring1][/C][=C][\N][/C][=Branch2][Branch1][Branch1][=C][\C][NH1][C][=Branch2][Ring1][Ring2][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][O][C][C][NH1][C][Ring2][Ring1][O][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Ring1][=Branch2][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@][Ring2][Ring2][Branch2][Branch1][C][C][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/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44-46H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b29-15-,31-16-,41-19-/t24-,25-,42+,43+/m1/s1

Molecular Properties:
- Polar Surface Area: 354.0 Ų
- LogP: 0.0