Molecule ID: 475320

IUPAC Name: (6R,7S)-7-[[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietane-2-carbonyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Description: The molecule is the dianion formed by removal of a proton from each of the carboxylic acid groups of cefotetan. It is a conjugate base of a cefotetan.

SMILES: CO[C@@]1(N=C([O-])C2SC(=C(C(N)=O)C(=O)[O-])S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21

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

InChI: InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/p-2/t13?,15-,17+/m1/s1

Molecular Properties:
- Polar Surface Area: 327.0 Ų
- LogP: 0.8