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Ouabain

CAT: 0607-B2270-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0607-B2270-25Size:25 mg
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Description
Selective Na+/K+-ATPase inhibitor
CAS Number
630-60-4
Product Name Alternative
4- ((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-methyltetrahydro-2H-pyran-2-yl) oxy) hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl) furan-2 (5H) -one
Purity
0.98
Solubility
≥72.9 mg/mL in DMSO
Smiles
C[C@H]1[C@H] (O) [C@@H] (O) [C@@H] (O) [C@H] (O[C@H]2C[C@@H] (O) [C@]3 (CO) [C@]4 ([H]) [C@@] ([C@@]5 (O) CC[C@H] (C6=CC (OC6) =O) [C@@]5 (C) C[C@H]4O) ([H]) CC[C@]3 (O) C2) O1
Molecular Formula
C29H44O12
Molecular Weight
584.66
Storage Conditions
Store at -20°C

Chemical Information

Ouabain

Ouabain is a steroid hormone that is a multi-hydroxylated alpha-L-rhamnosyl cardenoloide. It binds to and inhibits the plasma membrane Na+/K+-ATPase (sodium pump). It has been isolated naturally from Strophanthus gratus. It has a role as an anti-arrhythmia drug, a cardiotonic drug, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor, an ion transport inhibitor, an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor, a plant metabolite, an EC 2.3.3.1 [citrate (Si)-synthase] inhibitor and an EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor. It is an 11alpha-hydroxy steroid, a steroid hormone, an alpha-L-rhamnoside, a 14beta-hydroxy steroid, a cardenolide glycoside and a 5beta-hydroxy steroid. It is a conjugate acid of an ouabain(1-).

CAS Number630-60-4
PubChem CID439501
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
Molecular FormulaC29H44O12
Molecular Weight584.7
XLogP-1.7
Topological Polar Surface Area207
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Heavy Atom Count41
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
InChI
InChI=1S/C29H44O12/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/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
InChIKey
LPMXVESGRSUGHW-HBYQJFLCSA-N
Chemical Structure
2D Structure
2D structure of Ouabain
CAS: 630-60-4
CID: 439501
Formula: C29H44O12
MW: 584.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight584.7
XLogP3-1.7
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Exact Mass584.28327683
Monoisotopic Mass584.28327683
Topological Polar Surface Area207 Ų
Heavy Atom Count41
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 Count1
Compound Is CanonicalizedYes

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