Molecule ID: 122198284

IUPAC Name: (4S,4aS,12aR)-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-4-(methylazaniumyl)-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 secondary amino group of desmethylanhydrotetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a desmethylanhydrotetracycline.

SMILES: CN[C@@H]1C(=O)C(C(=N)O)=C(O)[C@@]2(O)C(=O)c3c(c(C)c4cccc(O)c4c3O)C[C@@H]12

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

InChI: InChI=1S/C21H20N2O7/c1-7-8-4-3-5-11(24)12(8)16(25)13-9(7)6-10-15(23-2)17(26)14(20(22)29)19(28)21(10,30)18(13)27/h3-5,10,15,23-25,28,30H,6H2,1-2H3,(H2,22,29)/t10-,15-,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 178.0 Ų
- LogP: 2.0