Gantacurium chloride
HIT212716210
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HIT ID: HIT212716210
Cas No: 213998-46-0
分子式: C53H69Cl3N2O14
分子量: 1064.49
常用名: Gantacurium chloride
氢键受体数 (HBA): 12
氢键供体数 (HBD): 0
LogP: -1.2518197
IUPAC: (1S,2R)-2-(3-{[(2Z)-3-chloro-4-{3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propoxy}-4-oxobut-2-enoyl]oxy}propyl)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium dichloride
IUPAC: (1S,2R)-2-(3-{[(2Z)-3-chloro-4-{3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propoxy}-4-oxobut-2-enoyl]oxy}propyl)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium dichloride
SMILES: [Cl-].[Cl-].COc1cc2CC[N@@+](C)(CCCOC(=O)C(\Cl)=C\C(=O)OCCC[N@@+]3(C)CCc4cc(OC)c(OC)cc4[C@@H]3c3cc(OC)c(OC)c(OC)c3)[C@H](Cc3cc(OC)c(OC)c(OC)c3)c2cc1OC
SMILES: [Cl-].[Cl-].COc1cc2CC[N@@+](C)(CCCOC(=O)C(\Cl)=C\C(=O)OCCC[N@@+]3(C)CCc4cc(OC)c(OC)cc4[C@@H]3c3cc(OC)c(OC)c(OC)c3)[C@H](Cc3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChI key: SDIFKXLSGXCGEN-WJUBNSBASA-L
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