Molecule ID: 25202736

IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-(4-carboxylatobutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Description: The molecule is dicarboxylate anion of (7R)-7-(4-carboxybutanamido)cephalosporanic acid. It is a dicarboxylic acid dianion and a cephalosporin carboxylic acid anion. It is a conjugate base of a (7R)-7-(4-carboxybutanamido)cephalosporanic acid.

SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C([O-])CCCC(=O)[O-])[C@H]2SC1

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

InChI: InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/p-2/t11-,14-/m1/s1

Molecular Properties:
- Polar Surface Area: 181.0 Ų
- LogP: -0.4