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Chemical structure of Acetyldigitoxin

GC18474

Acetyldigitoxin

Also known as [(2R,3R,4S,6S)-3-hydroxy-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate

Acetyldigitoxin is cardiac glycoside and an inhibitor of the Na+/K+ ATPase with an IC50 value of 5 nM in isolated rat pinealocytes

ChemicalCAS1111-39-3MW807FormulaC43H66O14
CAS number
1111-39-3
Molecular weight
807
Formula
C43H66O14
Solubility
Chloroform： Slightly Soluble,DMSO： Slightly Soluble,Methanol： Slightly Soluble
InChIKey
HPMZBILYSWLILX-UMDUKNJSSA-N
Catalogue number
GC18474
Brand
GLPBIO
Computed properties PubChem CID 5284512 · XLogP 2.8 · TPSA 189 Ų · H-bond donors 4
XLogP
2.8
TPSA
189 Ų
H-bond donors
4
H-bond acceptors
14
Rotatable bonds
9
Heavy atoms
57

SMILES C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)OC(=O)C)O

Computed descriptors from PubChem (CID 5284512), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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