Molecule ID: 54729367

IUPAC Name: [(1S,4aR,11R,11aR,12S,12aR)-3-carbamoyl-4,4a,6,7,12-pentahydroxy-11-methyl-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-dimethylazanium;ethanol;dichloride;hydrate

Description: The molecule is the hemiethanolate hemihydrate of doxycycline hydrochloride. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis. It has a role as an antibacterial drug. It contains a doxycycline HCl and an ethanol.

SMILES: CCO.C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(=N)O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(=N)O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.Cl.Cl.O

SELFIES: [C][C][O].[C][C@H1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Branch1][C][O][=C][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@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][Ring2][Ring1][#C].[C][C@H1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Branch1][C][O][=C][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@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][Ring2][Ring1][#C].[Cl].[Cl].[O]

InChI: InChI=1S/2C22H24N2O8.C2H6O.2ClH.H2O/c2*1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;1-2-3;;;/h2*4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31);3H,2H2,1H3;2*1H;1H2/t2*7-,10+,14+,15-,17-,22-;;;;/m00..../s1

Molecular Properties:
- Polar Surface Area: 387.0 Ų
- LogP: nan