Molecule ID: 71588800

IUPAC Name: (3S,7R)-13-[(2,4-difluorophenyl)methylcarbamoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-olate

Description: The molecule is an organic anion that is the conjugate base of dolutegravir, obtained by deptotonation of the 7-hydroxy group. It is a conjugate base of a dolutegravir.

SMILES: C[C@@H]1CCO[C@H]2Cn3cc(C(O)=NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12

SELFIES: [C][C@@H1][C][C][O][C@H1][C][N][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][O][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][Branch1][C][O-1][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][Ring2][Ring1][=N][Ring2][Ring1][=Branch2]

InChI: InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/p-1/t10-,15+/m1/s1

Molecular Properties:
- Polar Surface Area: 102.0 Ų
- LogP: 2.5