Molecule ID: 136238698

IUPAC Name: (2S,5R,6R)-6-[(4-hydroxyphenyl)methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Description: The molecule is penicillanic acid carrying a (p-hydroxybenzylidene)amino substituent at the 6beta position. It has been used as a hapten in the production of a generic monoclonal antibody for determining penicillin residues in milk. It has a role as a hapten.

SMILES: CC1(C)S[C@@H]2[C@H](N=Cc3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O

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

InChI: InChI=1S/C15H16N2O4S/c1-15(2)11(14(20)21)17-12(19)10(13(17)22-15)16-7-8-3-5-9(18)6-4-8/h3-7,10-11,13,18H,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 2.2