Molecule ID: 160577

IUPAC Name: (6R,7R)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Description: The molecule is a 3-hydroxymethylcephalosporin having a (5-amino-5-carboxypentanoyl)amino group at the 7-position. It is a conjugate acid of a deacetylcephalosporin C(1-).

SMILES: N[C@H](CCCC(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)C(=O)O

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

InChI: InChI=1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/t7-,9-,12-/m1/s1

Molecular Properties:
- Polar Surface Area: 196.0 Ų
- LogP: -5.0