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Chemical structure of 8-O-Acetylharpagide

GN10719

8-O-Acetylharpagide

Also known as [(4aS,7S,7aS)-7-methyl-1-[(2S,3R,4R,6R)-3,4,5,5,6-pentahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate

8-O-Acetylharpagide is an iridoid compound isolated from Ajuga reptile· The compound has antibacterial, antispasmodic, cardiotonic and antipyretic properties

ChemicalCAS6926-14-3MW406.38FormulaC17H26O11
CAS number
6926-14-3
Molecular weight
406.38
Formula
C17H26O11
Solubility
DMSO : 25 mg/mL (61·52 mM; Need ultrasonic)
InChIKey
NJJKLOCFAWWZNT-WFGRRWOCSA-N
Catalogue number
GN10719
Brand
GLPBIO
Computed properties PubChem CID 160879 · XLogP -2.2 · TPSA 175 Ų · H-bond donors 6
XLogP
-2.2
TPSA
175 Ų
H-bond donors
6
H-bond acceptors
11
Rotatable bonds
5
Heavy atoms
28

SMILES CC(=O)O[C@]1(CC[C@@H]2[C@@H]1C(OC=C2)O[C@@H]3[C@@H]([C@H](C([C@](O3)(CO)O)(O)O)O)O)C

Computed descriptors from PubChem (CID 160879), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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