Molecule ID: 27885548

IUPAC Name: (4S,4aS,5aS,6S,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,12a-trihydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-1,11-diolate

Description: The molecule is an organic anion that is the conjugate base of tetracycline obtained by deprotonation of the two enolic hydroxy groups and protonation of the tertiary amino group. It is a conjugate base of a tetracycline and a tetracycline zwitterion.

SMILES: CN(C)[C@@H]1C(=O)C(C(=N)O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12

SELFIES: [C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][Branch1][C][O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O-1][C][=C][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][Ring2]

InChI: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/p-1/t9-,10-,15-,21+,22-/m0/s1

Molecular Properties:
- Polar Surface Area: 189.0 Ų
- LogP: -1.2