Molecule ID: 26275995

IUPAC Name: (4S,4aS,5aR,12aR)-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,12a-dihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-1,11-diolate

Description: The molecule is an organic anion that is the conjugate base of minocycline, obtained by deprotonation of the two enolic hydroxy groups and protonation of the non-aromatic tertiary amino group. It is a conjugate base of a minocycline and a minocycline zwitterion.

SMILES: CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(=N)O)=C(O)[C@@]3(O)C(=O)C1=C2O

SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][C@H1][C][C@H1][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][Branch1][C][O][C@@][Ring1][=C][Branch1][C][O][C][=Branch1][C][=O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2][O]

InChI: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32)/p-1/t9-,11-,17-,23-/m0/s1

Molecular Properties:
- Polar Surface Area: 172.0 Ų
- LogP: 0.1