Name: Cucumechinoside D
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214320491
Cas No:125640-33-7
常用名:Cucumechinoside D
IUPAC:[(3S,4R,5R,6S)-5-{[(2S,3R,4R,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-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(2S,5S,6S,9S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-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
IUPAC:[(3S,4R,5R,6S)-5-{[(2S,3R,4R,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-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(2S,5S,6S,9S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-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
InChI key:CEMJJEHGFGIXGV-PFAVTIKOSA-N

分子式:C54H84O32S3
分子量:1341.41
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[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)CC(=O)CC(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](COS(O)(=O)=O)[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 |t:7|
SMILES:[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)CC(=O)CC(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](COS(O)(=O)=O)[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 |t:7|

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