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Chemical structure of Gitoxin

GC64887

Gitoxin

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

Gitoxin, a Na+/K+-ATPase inhibitor, usually appears as a result of metabolic degradation of Digitoxin, is just the hydroxyl (ZOH) group close to the C-17β position, which changes the pharmacokinetics and pharmacodynamics of these substances considerably

ChemicalCAS4562-36-1MW780.94FormulaC41H64O14
CAS number
4562-36-1
Molecular weight
780.94
Formula
C41H64O14
InChIKey
LKRDZKPBAOKJBT-CNPIRKNPSA-N
Catalogue number
GC64887
Brand
GLPBIO
Computed properties PubChem CID 91540 · XLogP 1.5 · TPSA 203 Ų · H-bond donors 6
XLogP
1.5
TPSA
203 Ų
H-bond donors
6
H-bond acceptors
14
Rotatable bonds
7
Heavy atoms
55

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(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)C)C)C)O)O

Computed descriptors from PubChem (CID 91540), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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