Molecule ID: 9869776

IUPAC Name: (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

Description: The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of rosuvastatin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a rosuvastatin.

SMILES: CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-]

SELFIES: [C][C][Branch1][C][C][C][=N][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][/C][=C][/C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/p-1/b10-9+/t16-,17-/m1/s1

Molecular Properties:
- Polar Surface Area: 152.0 Ų
- LogP: 2.3