Name: Chiisanoside
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT212525508
Cas No:89354-01-8
常用名:Chiisanoside
IUPAC:(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (1R,2R,5S,8R,12R,16R,17S,18S)-16-hydroxy-1,2,17-trimethyl-14-oxo-8,18-bis(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.0^{2,10}.0^{5,9}.0^{17,21}]henicosane-5-carboxylate
IUPAC:(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (1R,2R,5S,8R,12R,16R,17S,18S)-16-hydroxy-1,2,17-trimethyl-14-oxo-8,18-bis(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.0^{2,10}.0^{5,9}.0^{17,21}]henicosane-5-carboxylate
InChI key:JVLBOZIUMGNKQW-AINGUWERSA-N

分子式:C48H74O19
分子量:955.101
氢键供体数 (HBD):10
氢键受体数 (HBA):17
LogP:0.329
SMILES:C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CC[C@H](C4C4C[C@H]6OC(=O)C[C@@H](O)[C@@]7(C)[C@@H](CC[C@](C)(C67)[C@]4(C)CC5)C(C)=C)C(C)=C)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O
SMILES:C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CC[C@H](C4C4C[C@H]6OC(=O)C[C@@H](O)[C@@]7(C)[C@@H](CC[C@](C)(C67)[C@]4(C)CC5)C(C)=C)C(C)=C)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O

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