HIT ID: HIT212664458
Cas No: 102130-43-8
分子式: C30H44K2O16S2
分子量: 802.98
常用名: Atractyloside potassium salt
氢键受体数 (HBA): 13
氢键供体数 (HBD): 3
LogP: -1.6925069
IUPAC: dipotassium 6-({5-carboxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-7-yl}oxy)-2-(hydroxymethyl)-5-[(3-methylbutanoyl)oxy]-4-(sulfonatooxy)oxan-3-yl sulfate
IUPAC: dipotassium 6-({5-carboxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-7-yl}oxy)-2-(hydroxymethyl)-5-[(3-methylbutanoyl)oxy]-4-(sulfonatooxy)oxan-3-yl sulfate
SMILES: [K+].[K+].CC(C)CC(=O)OC1C(OC2CC(C3CCC45CC(CCC4C3(C)C2)C(=C)C5O)C(O)=O)OC(CO)C(OS([O-])(=O)=O)C1OS([O-])(=O)=O
SMILES: [K+].[K+].CC(C)CC(=O)OC1C(OC2CC(C3CCC45CC(CCC4C3(C)C2)C(=C)C5O)C(O)=O)OC(CO)C(OS([O-])(=O)=O)C1OS([O-])(=O)=O
InChI key: IUCNQFHEWLYECJ-UHFFFAOYSA-L
