Molecule ID: 28284151

IUPAC Name: (4S,4aS,5aS,6S,12aR)-2-carbamoyl-7-chloro-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 major structure of chlortetracycline at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a chlortetracycline.

SMILES: CN(C)[C@@H]1C(=O)C(C(=N)O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c([O-])ccc(Cl)c4[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][Branch1][C][Cl][=C][Ring1][Branch2][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][#C][C][C@@H1][Ring2][Ring1][=C][Ring2][Ring1][Branch1]

InChI: InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31)/p-1/t7-,8-,15-,21-,22-/m0/s1

Molecular Properties:
- Polar Surface Area: 189.0 Ų
- LogP: -0.5