Name: Deoxytrillenoside A
Rating: 5 (10 reviews)

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sdf 文件

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类似物检索

HIT ID:HIT219156617
Cas No:77658-50-5
常用名:Deoxytrillenoside A
IUPAC:(1'R,2S,3S,4R,4'R,5S,7'S,8'R,13'R,14'R,16'R)-14'-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4,16'-trihydroxy-5,7',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-2'(9'),18'-dien-3'-one
IUPAC:(1'R,2S,3S,4R,4'R,5S,7'S,8'R,13'R,14'R,16'R)-14'-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4,16'-trihydroxy-5,7',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-2'(9'),18'-dien-3'-one
InChI key:DTEXDRWNOZAWNZ-POVMNOPRSA-N

分子式:C47H70O23
分子量:1003.054
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:-3.438
SMILES:[H][C@@]12O[C@@]3(OC[C@H](C)[C@@H](O)[C@@H]3O)[C@@H](C)[C@]1([H])C1=C(C2=O)[C@]2([H])CC=C3C[C@@H](O)C[C@@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]4O)[C@]3(C)C2CC1
SMILES:[H][C@@]12O[C@@]3(OC[C@H](C)[C@@H](O)[C@@H]3O)[C@@H](C)[C@]1([H])C1=C(C2=O)[C@]2([H])CC=C3C[C@@H](O)C[C@@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]4O)[C@]3(C)C2CC1

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