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Chemical structure of Atractyloside A

GC33447

Atractyloside A

Also known as (3S,3aR,5R,8R,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one

Atractyloside A is a natural TCM reference compound

ChemicalCAS126054-77-1MW448.5FormulaC21H36O10
CAS number
126054-77-1
Molecular weight
448.5
Formula
C21H36O10
Solubility
DMSO ： ≥ 30 mg/mL (66·89 mM)
InChIKey
QNBLVYVBWDIWDM-BSLJOXIBSA-N
Catalogue number
GC33447
Brand
GLPBIO
Computed properties PubChem CID 71307451 · XLogP -2.2 · TPSA 177 Ų · H-bond donors 7
XLogP
-2.2
TPSA
177 Ų
H-bond donors
7
H-bond acceptors
10
Rotatable bonds
5
Heavy atoms
31

SMILES C[C@@]1([C@@H]2C[C@@H](CC[C@@]([C@H]2CC1=O)(CO)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

Computed descriptors from PubChem (CID 71307451), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

Ordering in Israel

Lead time
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