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Digoxin extrapure, 95%

CAT: 0565-48712-03Size: 5 gDry Ice: NoHazardous: No
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Description
Part B
CAS Number
20830-75-5
UN Code
UN No.: 2811, IMCO Class No.: 6.1, Packing Group: II
Storage Temperature
8 - 25°C

Chemical Information

Digoxin

Digoxin is a cardenolide glycoside that is digitoxin beta-hydroxylated at C-12. A cardiac glycoside extracted from the foxglove plant, Digitalis lanata, it is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation, but the margin between toxic and therapeutic doses is small. It has a role as an anti-arrhythmia drug, a cardiotonic drug, an epitope and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a cardenolide glycoside and a steroid saponin. It is a conjugate acid of a digoxin(1-).

CAS Number20830-75-5
PubChem CID2724385
IUPAC Name3-[(3S,5R,8R,9S,10S,12R,13S,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-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
Molecular FormulaC41H64O14
Molecular Weight780.9
XLogP1.3
Topological Polar Surface Area203
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Heavy Atom Count55
Formal Charge0
Complexity1450
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]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O
InChI
InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1
InChIKey
LTMHDMANZUZIPE-PUGKRICDSA-N
Chemical Structure
2D Structure
2D structure of Digoxin
CAS: 20830-75-5
CID: 2724385
Formula: C41H64O14
MW: 780.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight780.9
XLogP31.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass780.42960671
Monoisotopic Mass780.42960671
Topological Polar Surface Area203 Ų
Heavy Atom Count55
Formal Charge0
Complexity1450
Isotope Atom Count0
Defined Atom Stereocenter Count21
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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