Name: 6''-O-acetylsaikosaponin A
Rating: 5 (10 reviews)

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HIT ID:HIT212661501
Cas No:64340-46-1
常用名:6''-O-acetylsaikosaponin A
别名:6''-O-乙酰基柴胡皂苷A
IUPAC:[(2R,3S,4S,5R,6S)-6-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-15-en-10-yl]oxy}-6-methyloxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate
IUPAC:[(2R,3S,4S,5R,6S)-6-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-15-en-10-yl]oxy}-6-methyloxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate
InChI key:WDWZBAMDKXKRBA-HCYXLWPCSA-N

分子式:C44H70O14
分子量:823.03
氢键供体数 (HBD):7
氢键受体数 (HBA):13
LogP:1.8370744
SMILES:[H][C@@]12CC(C)(C)CC[C@@]11CO[C@@]22C=C[C@]3([H])[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](O[C@@H]6O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@](C)(CO)[C@]4([H])CC[C@@]3(C)[C@]2(C)C[C@@H]1O |c:14|
SMILES:[H][C@@]12CC(C)(C)CC[C@@]11CO[C@@]22C=C[C@]3([H])[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](O[C@@H]6O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@](C)(CO)[C@]4([H])CC[C@@]3(C)[C@]2(C)C[C@@H]1O |c:14|

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