Cucumarioside A6-2
HIT214320486
sdf文件结构编辑类似物检索
HIT ID: HIT214320486
Cas No: 178209-18-2
分子式: C59H92NaO32S2
分子量: 1400.46
常用名: Cucumarioside A6-2
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: [(3R,4R,5R,6S)-5-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-{[(2S,5S,6S,9S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-4,8-dioxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}oxan-3-yl]oxidanesulfonic acid sodium
IUPAC: [(3R,4R,5R,6S)-5-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-{[(2S,5S,6S,9S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-4,8-dioxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}oxan-3-yl]oxidanesulfonic acid sodium
SMILES: [Na].[H][C@]12C(=O)C[C@@]3(C)C4=CC[C@@]5([H])C(C)(C)[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@@]2(C)CCCC(C)=C)O[C@@H]1OC[C@@H](OS(O)(=O)=O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O |t:7|jcExt:v:0:0
SMILES: [Na].[H][C@]12C(=O)C[C@@]3(C)C4=CC[C@@]5([H])C(C)(C)[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@@]2(C)CCCC(C)=C)O[C@@H]1OC[C@@H](OS(O)(=O)=O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O |t:7|jcExt:v:0:0
InChI key: ZPRHEBVWDAOVEL-IFTZJFSPSA-N
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