Molecule ID: 51527838

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

Description: The molecule is zwitterionic form of anhydrotetracycline arising from transfer of a proton from the 2-hydroxy to the tertiary amino group; major species at pH 7.3. It is a zwitterion and a tertiary alpha-hydroxy ketone. It is a tautomer of an anhydrotetracycline.

SMILES: Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(O)=C(C(=N)O)C(=O)[C@@H](N(C)C)[C@@H]1C2

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

InChI: InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-26,29,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1

Molecular Properties:
- Polar Surface Area: 165.0 Ų
- LogP: 2.5