Molecule ID: 5479529

IUPAC Name: (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Description: The molecule is a 3-(carbamoyloxymethyl)cephalosporin compound having a 7-(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido side chain. It has a role as a drug allergen. It is a 3-(carbamoyloxymethyl)cephalosporin, a member of furans and an oxime O-ether.

SMILES: CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1

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

InChI: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1

Molecular Properties:
- Polar Surface Area: 199.0 Ų
- LogP: -0.2