Molecule ID: 11954200

IUPAC Name: 3-[(2S,3S,4Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3-methyl-10,15,20,22,23,24-hexahydro-2H-porphyrin-2-yl]propanoic acid

Description: The molecule is the first intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III, in which one methyl group has been introduced at position 2 of the tetrapyrrole framework. It is a conjugate acid of a precorrin-1(8-).

SMILES: C[C@@]1(CC(=O)O)/C2=C/c3[nH]c(c(CCC(=O)O)c3CC(=O)O)Cc3[nH]c(c(CC(=O)O)c3CCC(=O)O)Cc3[nH]c(c(CC(=O)O)c3CCC(=O)O)CC(=N2)[C@H]1CCC(=O)O

SELFIES: [C][C@@][Branch1][#Branch1][C][C][=Branch1][C][=O][O][/C][=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][=Branch2][Ring1][Ring2][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Ring1][=Branch2][C][C][C][=Branch1][C][=O][O][C][C][NH1][C][=Branch2][Ring1][Ring2][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Ring1][=Branch2][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][Branch1][=N][Ring2][Ring2][P][C@H1][Ring2][Branch1][#Branch1][C][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b32-16-/t24-,41+/m1/s1

Molecular Properties:
- Polar Surface Area: 358.0 Ų
- LogP: -0.4