Doxycycline (hyclate)
HIT212650350
sdf文件结构编辑类似物检索
HIT ID: HIT212650350
Cas No: 24390-14-5
分子式: C46H58Cl2N4O18
分子量: 1025.88
常用名: Doxycycline (hyclate)
氢键受体数 (HBA): 9
氢键供体数 (HBD): 6
LogP: -3.654857
IUPAC: bis((4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide) ethanol hydrate dihydrochloride
IUPAC: bis((4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide) ethanol hydrate dihydrochloride
SMILES: O.Cl.Cl.CCO.C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C2=C(O)c2c(O)cccc12.C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C2=C(O)c2c(O)cccc12 |t:17,26,52,61|
SMILES: O.Cl.Cl.CCO.C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C2=C(O)c2c(O)cccc12.C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C2=C(O)c2c(O)cccc12 |t:17,26,52,61|
InChI key: UHHHTIKWXBRCLT-VDBOFHIQSA-N
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