Molecule ID: 122198286

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

Description: The molecule is a zwtterion obtained by transfer of a proton from the 2-hydroxy to the primary amino group of 4-amino-4-de(dimethylamino)anhydrotetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a 4-amino-4-de(dimethylamino)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@@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][C][N][C@@H1][Ring1][=N][C][Ring2][Ring1][O]

InChI: InChI=1S/C20H18N2O7/c1-6-7-3-2-4-10(23)11(7)15(24)12-8(6)5-9-14(21)16(25)13(19(22)28)18(27)20(9,29)17(12)26/h2-4,9,14,23-24,27,29H,5,21H2,1H3,(H2,22,28)/t9-,14-,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 189.0 Ų
- LogP: 1.5