Molecule ID: 441084

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

Description: The molecule is one of three naturally occurring cephamycin antibiotics, differing from the A and B forms in its carbamoyloxymethyl substituent at C-3.

SMILES: CO[C@@]1(N=C(O)CCC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21

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

InChI: InChI=1S/C16H22N4O9S/c1-28-16(19-9(21)4-2-3-8(17)11(22)23)13(26)20-10(12(24)25)7(5-29-15(18)27)6-30-14(16)20/h8,14H,2-6,17H2,1H3,(H2,18,27)(H,19,21)(H,22,23)(H,24,25)/t8-,14-,16+/m1/s1

Molecular Properties:
- Polar Surface Area: 237.0 Ų
- LogP: -4.3