Molecule ID: 23665731

IUPAC Name: sodium;(6R,7R)-7-[[(2R)-2-formyloxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Description: The molecule is a cephalosporin prodrug having (R)-O-formylmandelamido and N-methylthiotetrazole side-groups. It has a role as a prodrug and an antibacterial drug. It contains an O-formylcefamandole(1-).

SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N=C([O-])[C@H](OC=O)c3ccccc3)[C@H]2SC1.[Na+]

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

InChI: InChI=1S/C19H18N6O6S2.Na/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10;/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30);/q;+1/p-1/t12-,14-,17-;/m1./s1

Molecular Properties:
- Polar Surface Area: 210.0 Ų
- LogP: nan