Tigecycline mesylate
HIT212709387
sdf文件结构编辑类似物检索
HIT ID: HIT212709387
Cas No: 1135871-27-0
分子式: C30H43N5O11S
分子量: 681.76
常用名: Tigecycline mesylate
氢键受体数 (HBA): 13
氢键供体数 (HBD): 8
LogP: -5.641278
IUPAC: (4S,4aS,5aR,12aS)-9-[(Z)-[2-(tert-butylamino)-1-hydroxyethylidene]amino]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidic acid; methanesulfonic acid
IUPAC: (4S,4aS,5aR,12aS)-9-[(Z)-[2-(tert-butylamino)-1-hydroxyethylidene]amino]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidic acid; methanesulfonic acid
SMILES: CS(O)(=O)=O.[H][C@@]12Cc3c(cc(\N=C(/O)CNC(C)(C)C)c(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(O)=N)=C(O)[C@@]([H])(N(C)C)[C@]1([H])C2)N(C)C |t:27,37|
SMILES: CS(O)(=O)=O.[H][C@@]12Cc3c(cc(\N=C(/O)CNC(C)(C)C)c(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(O)=N)=C(O)[C@@]([H])(N(C)C)[C@]1([H])C2)N(C)C |t:27,37|
InChI key: JYPFQXOJRDSKSF-KXLOKULZSA-N
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