Omadacycline mesylate
HIT212711797
sdf文件结构编辑类似物检索
HIT ID: HIT212711797
Cas No: 1196800-40-4
分子式: C30H44N4O10S
分子量: 652.76
常用名: Omadacycline mesylate
氢键受体数 (HBA): 10
氢键供体数 (HBD): 6
LogP: -2.314619
IUPAC: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-{[(2,2-dimethylpropyl)amino]methyl}-1,10,11,12a-tetrahydroxy-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide; methanesulfonic acid
IUPAC: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-{[(2,2-dimethylpropyl)amino]methyl}-1,10,11,12a-tetrahydroxy-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide; methanesulfonic acid
SMILES: CS(O)(=O)=O.[H][C@@]12Cc3c(cc(CNCC(C)(C)C)c(O)c3C(O)=C1C(=O)[C@]1(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C |c:23,t:31|
SMILES: CS(O)(=O)=O.[H][C@@]12Cc3c(cc(CNCC(C)(C)C)c(O)c3C(O)=C1C(=O)[C@]1(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C |c:23,t:31|
InChI key: BRTZQVQPPVIFKG-XGLFQKEBSA-N
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