Name: Ilekudinoside T
Rating: 5 (10 reviews)

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sdf 文件

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HIT ID:HIT212525491
Cas No:1227484-07-2
常用名:Ilekudinoside T
IUPAC:(1R,4S,5R,10S,13R,18S,19S,20S)-19-hydroxy-10-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-16-en-22-one
IUPAC:(1R,4S,5R,10S,13R,18S,19S,20S)-19-hydroxy-10-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-16-en-22-one
InChI key:DPEYAJFUJJMJNO-CUMMFOPVSA-N

分子式:C47H74O17
分子量:911.092
氢键供体数 (HBD):9
氢键受体数 (HBA):16
LogP:1.214
SMILES:[H][C@]12C3=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]11CC[C@](C)(OC1=O)[C@@]2(C)O |t:2|
SMILES:[H][C@]12C3=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]11CC[C@](C)(OC1=O)[C@@]2(C)O |t:2|

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