Name: Abrusoside D
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT219592046
Cas No:125003-00-1
常用名:Abrusoside D
别名:相思子苷 D, (+)-Abrusoside D
IUPAC:(2S,3S,4S,5R,6R)-6-{[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-7-carboxy-7,12,16-trimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
IUPAC:(2S,3S,4S,5R,6R)-6-{[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-7-carboxy-7,12,16-trimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
InChI key:HMQKXUDOQSFWTG-YAQHSBSXSA-N

分子式:C42H62O16
分子量:822.942
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@]4([H])[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@@]4(C)C(O)=O)[C@H](C)[C@]1([H])CC=C(C)C(=O)O1
SMILES:[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@]4([H])[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@@]4(C)C(O)=O)[C@H](C)[C@]1([H])CC=C(C)C(=O)O1

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