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Chemical structure of Digoxigenin Monodigitoxoside

GC18455

Digoxigenin Monodigitoxoside

Also known as 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12,14-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

Digoxigenin monodigitoxoside is a Na+/K+-ATPase inhibitor and cardiac glycoside metabolite of digoxin

ChemicalCAS5352-63-6MW520.7FormulaC29H44O8
CAS number
5352-63-6
Molecular weight
520.7
Formula
C29H44O8
Solubility
DMSO ： 100 mg/mL (192·07 mM; Need ultrasonic)
InChIKey
JFSXBMIFXZFKHD-ZDDLGXCGSA-N
Catalogue number
GC18455
Brand
GLPBIO
Computed properties PubChem CID 93001 · XLogP 1.1 · TPSA 126 Ų · H-bond donors 4
XLogP
1.1
TPSA
126 Ų
H-bond donors
4
H-bond acceptors
8
Rotatable bonds
3
Heavy atoms
37

SMILES C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O

Computed descriptors from PubChem (CID 93001), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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