Sodium 2,2',2'',2'''-((((1,1-dioxido-3H-benzo[c][1,2]oxathiole-3,3-diyl)bis(6-hydroxy-5-isopropyl-2-methyl-3,1-phenylene))bis(methylene))bis(azanetriyl))tetraacetate
HIT212725375
sdf文件结构编辑类似物检索
HIT ID: HIT212725375
Cas No: 1945-77-3
分子式: C37H44N2Na4O13S
分子量: 848.78
常用名: Sodium 2,2',2'',2'''-((((1,1-dioxido-3H-benzo[c][1,2]oxathiole-3,3-diyl)bis(6-hydroxy-5-isopropyl-2-methyl-3,1-phenylene))bis(methylene))bis(azanetriyl))tetraacetate
常用名: Sodium 2,2',2'',2'''-((((1,1-dioxido-3H-benzo[c][1,2]oxathiole-3,3-diyl)bis(6-hydroxy-5-isopropyl-2-methyl-3,1-phenylene))bis(methylene))bis(azanetriyl))tetraacetate
氢键受体数 (HBA): 15
氢键供体数 (HBD): 2
LogP: 0.15283522
IUPAC: tetrasodium 2-[(carboxylatomethyl)({3-[(3-{[(carboxylatomethyl)(carboxymethyl)amino]methyl}-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl)(2-sulfonatophenyl)methylidene]-2-methyl-6-oxo-5-(propan-2-yl)cyclohexyl}methyl)amino]acetate
IUPAC: tetrasodium 2-[(carboxylatomethyl)({3-[(3-{[(carboxylatomethyl)(carboxymethyl)amino]methyl}-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl)(2-sulfonatophenyl)methylidene]-2-methyl-6-oxo-5-(propan-2-yl)cyclohexyl}methyl)amino]acetate
SMILES: [Na+].[Na+].[Na+].[Na+].CC(C)C1CC(C(C)C(CN(CC([O-])=O)CC([O-])=O)C1=O)=C(c1cc(C(C)C)c(O)c(CN(CC(O)=O)CC([O-])=O)c1C)c1ccccc1S([O-])(=O)=O
SMILES: [Na+].[Na+].[Na+].[Na+].CC(C)C1CC(C(C)C(CN(CC([O-])=O)CC([O-])=O)C1=O)=C(c1cc(C(C)C)c(O)c(CN(CC(O)=O)CC([O-])=O)c1C)c1ccccc1S([O-])(=O)=O
InChI key: NIHYDXIIMXNUQK-UHFFFAOYSA-J
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SC
1425日内发货 购物车
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BB
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Mcule
SC
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