Molecule ID: 5280929

IUPAC Name: 3-[(1R,2S,12Z,14S,15S,16Z,19S,20S)-5,9,19-tris(2-carboxyethyl)-4,10,15-tris(carboxymethyl)-2-hydroxy-2,15,20-trimethyl-22-oxo-23-oxa-24,25,26,27-tetrazahexacyclo[16.5.1.13,6.18,11.113,16.01,20]heptacosa-3,5,8,10,12,16,18(24)-heptaen-14-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 and in which the carboxymethyl group at position 2 has been oxidised to form a lactone ring. It is a conjugate acid of a precorrin-3B(7-) and a precorrin-3B(6-).

SMILES: C[C@]1(O)c2[nH]c(c(CCC(=O)O)c2CC(=O)O)Cc2[nH]c(c(CC(=O)O)c2CCC(=O)O)/C=C2\N/C(=C\C3=N[C@]14OC(=O)C[C@@]4(C)[C@@H]3CCC(=O)O)[C@@](C)(CC(=O)O)[C@@H]2CCC(=O)O

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

InChI: InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44-46,63H,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)/b28-15-,30-16-/t23-,24-,40+,41+,42+,43-/m1/s1

Molecular Properties:
- Polar Surface Area: 364.0 Ų
- LogP: -1.0