Molecule ID: 25202433

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

Description: The molecule is zwitterionic form of 12-dehydrotetracycline arising from transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group. It is a tautomer of a 12-dehydrotetracycline.

SMILES: CN(C)[C@@H]1C(=O)C(C(=N)O)=C(O)[C@@]2(O)C(=O)C3=C(C[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][#Branch1][C][C@@H1][Ring1][P][Ring1][Branch2][C@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][#C][=O]

InChI: InChI=1S/C22H22N2O8/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/h4-6,10,15,25,29,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1

Molecular Properties:
- Polar Surface Area: 183.0 Ų
- LogP: 0.4