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Chemical structure of Acanthopanaxoside B

GC35226

Acanthopanaxoside B

Also known as [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Acanthopanaxoside B is a triterpenoid saponin isolated from the leaves of Acanthopanax senticosus

ChemicalCAS915792-03-9MW1263.41FormulaC61H98O27
CAS number
915792-03-9
Molecular weight
1263.41
Formula
C61H98O27
Solubility
DMSO ： 100 mg/mL (79·15 mM; Need ultrasonic)
InChIKey
NYFPVHPLEGGWHZ-DIUPZIBKSA-N
Catalogue number
GC35226
Brand
GLPBIO
Computed properties PubChem CID 11993928 · XLogP -0.7 · TPSA 419 Ų · H-bond donors 14
XLogP
-0.7
TPSA
419 Ų
H-bond donors
14
H-bond acceptors
27
Rotatable bonds
16
Heavy atoms
88

SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)COC(=O)C)O)O)O

Computed descriptors from PubChem (CID 11993928), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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