Molecule ID: 121596245

IUPAC Name: (4S,4aR,5R,6R,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-5,6,10,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4a,5-dihydro-4H-tetracen-1-olate

Description: The molecule is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group of 5a,11a-dehydrooxytetracycline; major species at pH 7.3. It is a tautomer of a 5a,11a-dehydrooxytetracycline.

SMILES: CN(C)[C@@H]1C(=O)C(C(=N)O)=C(O)[C@@]2(O)C(=O)C3=C([C@H](O)[C@@H]12)[C@](C)(O)c1cccc(O)c1C3=O

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][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][C][Ring1][=Branch2][C@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][S][=O]

InChI: InChI=1S/C22H22N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,13-14,17,25,28,30,32-33H,1-3H3,(H2,23,31)/t13-,14+,17+,21-,22+/m1/s1

Molecular Properties:
- Polar Surface Area: 203.0 Ų
- LogP: -0.7