Molecule ID: 23665584

IUPAC Name: sodium;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

Description: The molecule is an organic sodium salt that is the sodium salt of mycophenolic acid. An immunosuppressant, it is widely used to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases. It has a role as an EC 1.1.1.205 (IMP dehydrogenase) inhibitor and an immunosuppressive agent. It contains a mycophenolate.

SMILES: COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)[O-])C(=O)OC2.[Na+]

SELFIES: [C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][O][=C][Ring1][Branch2][C][/C][=C][Branch1][C][\C][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][Ring2][Ring1][C].[Na+1]

InChI: InChI=1S/C17H20O6.Na/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3;/h4,20H,5-8H2,1-3H3,(H,18,19);/q;+1/p-1/b9-4+;

Molecular Properties:
- Polar Surface Area: 95.9 Ų
- LogP: nan