Molecule ID: 40469136

IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

Description: The molecule is the mono-anion resulting from the removal of a proton from one of the carboxyic acid groups of ertapenem. It is a conjugate base of an ertapenem.

SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C([O-])=Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12

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

InChI: InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/p-1/t9-,10-,13+,14+,15-,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 192.0 Ų
- LogP: -0.2