Name: Acobioside A
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT100821531
Cas No:31153-57-8
常用名:Acobioside A
IUPAC:4-[(1R,3aS,3bR,5aR,7R,9R,9aS,11aR)-3a,9-dihydroxy-7-{[(2S,3S,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one
IUPAC:4-[(1R,3aS,3bR,5aR,7R,9R,9aS,11aR)-3a,9-dihydroxy-7-{[(2S,3S,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one
InChI key:CMUOOPXNBJLJQK-XIYZJAHSSA-N

分子式:C36H56O14
分子量:712.83
氢键供体数 (HBD):7
氢键受体数 (HBA):13
LogP:-0.088
SMILES:CO[C@@H]1[C@H](O)[C@@H](O[C@H]2C[C@@H](O)[C@@]3(C)[C@H](CC[C@@H]4C3CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |t:30|
SMILES:CO[C@@H]1[C@H](O)[C@@H](O[C@H]2C[C@@H](O)[C@@]3(C)[C@H](CC[C@@H]4C3CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |t:30|

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