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Digitoxin

CAT: 0013-GTR19176262-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19176262-01Size:10 mg
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Description
Digitoxin is a potent Na+/K+-ATPase inhibitor with an EC50 of 0.78 μM. This cardenolide is widely used in cardiovascular research to study ion transport mechanisms and has been employed in both in vitro assays and in vivo models of heart failure.
CAS Number
71-63-6
Product Name Alternative
Digitoxin, Digitoxinum, Digitoxoside, inhibit, Na+/K+ ATPase, Na+/K+-ATPase, organic anion transporter, Inhibitor, Unidigin, Sodium potassium pump
Field of Research
Cell Biology, Infectious Disease & Virology, Metabolism Research, Pharmacology & Drug Discovery, Protein Biochemistry
Purity
98.23% (May vary between batches)
Solubility
DMSO:100 mg/mL (130.73 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:4 mg/mL (5.23 mM)
Smiles
C[C@H]1O[C@H] (C[C@H] (O) [C@@H]1O) O[C@H]1[C@@H] (O) C[C@H] (O[C@H]2[C@@H] (O) C[C@H] (O[C@H]3CC[C@@]4 (C) [C@H] (CC[C@@H]5[C@@H]4CC[C@]4 (C) [C@H] (CC[C@]54O) C4=CC (=O) OC4) C3) O[C@@H]2C) O[C@@H]1C
Molecular Formula
C41H64O13
Molecular Weight
764.94
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Digitoxin

Digitoxin is a cardenolide glycoside in which the 3beta-hydroxy group of digitoxigenin carries a 2,6-dideoxy-beta-D-ribo-hexopyranosyl-(14)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(14)-2,6-dideoxy-beta-D-ribo-hexopyranosyl trisaccharide chain. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is functionally related to a digitoxigenin. It is a conjugate acid of a digitoxin(1-).

CAS Number71-63-6
PubChem CID441207
IUPAC Name3-[(3S,5R,8R,9S,10S,13R,14S,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-hydroxy-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
Molecular FormulaC41H64O13
Molecular Weight764.9
XLogP2.3
Topological Polar Surface Area183
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count54
Formal Charge0
Complexity1410
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)O)O
InChI
InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
InChIKey
WDJUZGPOPHTGOT-XUDUSOBPSA-N
Chemical Structure
2D Structure
2D structure of Digitoxin
CAS: 71-63-6
CID: 441207
Formula: C41H64O13
MW: 764.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight764.9
XLogP32.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass764.43469209
Monoisotopic Mass764.43469209
Topological Polar Surface Area183 Ų
Heavy Atom Count54
Formal Charge0
Complexity1410
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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