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Chemical structure of 6''-O-Acetylsaikosaponin A

GC60534

6''-O-Acetylsaikosaponin A

Also known as [(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[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

6''-O-Acetylsaikosaponin A, an acetyl saikosaponin isolated from the roots of Bupleurum chinense, shows some osteoclast-inhibiting activities

ChemicalCAS64340-46-1MW823.02FormulaC44H70O14
CAS number
64340-46-1
Molecular weight
823.02
Formula
C44H70O14
Solubility
DMSO ： 100 mg/mL (121·50 mM; Need ultrasonic)
InChIKey
WDWZBAMDKXKRBA-HCYXLWPCSA-N
Catalogue number
GC60534
Brand
GLPBIO
Computed properties PubChem CID 21637629 · XLogP 2.5 · TPSA 214 Ų · H-bond donors 7
XLogP
2.5
TPSA
214 Ų
H-bond donors
7
H-bond acceptors
14
Rotatable bonds
8
Heavy atoms
58

SMILES C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)C)O)O)O)O

Computed descriptors from PubChem (CID 21637629), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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