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Digitoxin

CAT: 0013-GTR19161675-01Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19161675-01Size:200 mg
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Description
Digitoxin is an effective Na+/K+-ATPase inhibitor, the EC50 value of Digitoxin is 0.78μM.
CAS Number
71-63-6
Product Name Alternative
Digitoxin | EPA Pesticide Chemical Code 097002 | NSC7529 | Carditalin
Field of Research
Pharmacology & Drug Discovery
Purity
>98% (HPLC)
Solubility
Water: 3.9 mg/l
Smiles
C[C@@H]1[C@@H] (O) [C@@H] (O) C[C@H] (O[C@@H]2[C@@H] (C) O[C@@H] (O[C@@H]3[C@@H] (C) O[C@@H] (O[C@H]4CC[C@@]5 (C) [C@H] (CC[C@@H]6[C@@H]5CC[C@@]7 (C) [C@]6 (O) CC[C@@H]7C8=CC (OC8) =O) C4) C[C@@H]3O) C[C@@H]2O) O1
Molecular Formula
C41H64O13
Molecular Weight
764.94
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
4- ((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-methyltetrahydro-2H-pyran-2-yl) oxy) -4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl) oxy) -4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl) oxy) -14-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl) furan-2 (5H) -one

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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