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Chemical structure of Ciwujianoside C3

GC38900

Ciwujianoside C3

Also known as [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-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)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Ciwujianoside?C3, an orally active and brain penetrated compound, is isolated the leaves of Acanthopanax?henryi Harms

ChemicalCAS114906-74-0MW1059.24FormulaC53H86O21
CAS number
114906-74-0
Molecular weight
1059.24
Formula
C53H86O21
Solubility
Soluble in DMSO
InChIKey
XPZZGRWYXQODIS-SEHMIGTGSA-N
Catalogue number
GC38900
Brand
GLPBIO
Computed properties PubChem CID 21626481 · XLogP 0.4 · TPSA 334 Ų · H-bond donors 12
XLogP
0.4
TPSA
334 Ų
H-bond donors
12
H-bond acceptors
21
Rotatable bonds
11
Heavy atoms
74

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)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O

Computed descriptors from PubChem (CID 21626481), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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