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Ouabain hydrate

CAT: 0013-GTR19242455-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19242455-02Size:10 mg
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Description
Ouabain is a cardiac glycoside that potently inhibits the Na+/K+-ATPase, leading to enhanced myocardial contractility and heart rate stabilization. It is widely used in cardiovascular and neurobiology research to study cell signaling, hypertrophy, and the effects of Na+/K+-ATPase inhibition in both cellular and animal models.
CAS Number
340169-01-9
Field of Research
Pharmacology & Drug Discovery
Smiles
C (O) [C@@]12[C@@]3 ([C@] ([C@]4 (O) [C@] (C) (C[C@H]3O) [C@H] (CC4) C=5COC (=O) C5) (CC[C@]1 (O) C[C@@H] (O[C@H]6[C@H] (O) [C@H] (O) [C@@H] (O) [C@H] (C) O6) C[C@H]2O) [H]) [H].O
Molecular Formula
C29H44O12 xH2O
Molecular Weight
584.65 (free base)
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Card-20(22)-enolide, 3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxy-, hydrate (1:8), (1beta,3beta,5beta,11alpha)-

11,15>]Heptadec-14-yl]-5-hydrofuran-2-one, hydrate is a cardenolide glycoside.

CAS Number340169-01-9
PubChem CID24207714
IUPAC Name3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;hydrate
Molecular FormulaC29H46O13
Molecular Weight602.7
Topological Polar Surface Area208
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count13
Rotatable Bond Count4
Heavy Atom Count42
Formal Charge0
Complexity1080
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O.O
InChI
InChI=1S/C29H44O12.H2O/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31;/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3;1H2/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-;/m0./s1
InChIKey
MVMUAXUYSJSGSG-LGEKDJQSSA-N
Chemical Structure
2D Structure
2D structure of Card-20(22)-enolide, 3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxy-, hydrate (1:8), (1beta,3beta,5beta,11alpha)-
CAS: 340169-01-9
CID: 24207714
Formula: C29H46O13
MW: 602.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight602.7
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count13
Rotatable Bond Count4
Exact Mass602.29384152
Monoisotopic Mass602.29384152
Topological Polar Surface Area208 Ų
Heavy Atom Count42
Formal Charge0
Complexity1080
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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