PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | Ouabain | C29H44O12

Ouabain

  • Molecular FormulaC29H44O12
  • Average mass584.653 Da
  • Monoisotopic mass584.283264 Da
  • ChemSpider ID388599
  • defined stereocentres - 15 of 15 defined stereocentres


More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Ouabain anhydrous
(1b,3b,5b,11a)-3-[(6-Deoxy-a-L-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxycard-20(22)-enolide
(1β,3β,5β,11α)-3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxycard-20(22)-enolid
(1β,3β,5β,11α)-3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxycard-20(22)-enolide [ACD/IUPAC Name]
(1β,3β,5β,11α)-3-[(6-Desoxy-α-L-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxycard-20(22)-enolid [German] [ACD/IUPAC Name]
(1β,3β,5β,11α)-3-[(6-Désoxy-α-L-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxycard-20(22)-énolide [French] [ACD/IUPAC Name]
11018-89-6 [RN]
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]-2(5H)-furanone
5ACL011P69
630-60-4 [RN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS002653 [DBID]
AIDS-002653 [DBID]
C01443 [DBID]
D00112 [DBID]
EU-0100943 [DBID]
MLS000069786 [DBID]
nchembio.2007.53-comp10 [DBID]
NSC25485 [DBID]
NSC-25485 [DBID]
O3125_SIGMA [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Ester; Drug; Enzyme Inhibitor; Cardiotonic Agent; Metabolite; Synthetic Compound Toxin, Toxin-Target Database T3D4018
    • Safety:

      C01AC01 Wikidata Q285911
    • Chemical Class:

      A steroid hormone that is a multi-hydroxylated <stereo>alpha</stereo>-<stereo>L</stereo>-rhamnosyl cardenoloide. It binds to and inhibits the plasma membrane Na<smallsup>+</smallsup>/K<smallsup>+</sma llsup>-ATPase (sodium pump). It has been isolated naturally from <ital>Strophanthus gratus </ital>. ChEBI CHEBI:472805
      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 Strophanthu s gratus . ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:472805
    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB1140]
      Enzymes/ATPase / GTPase/Myosin ATPase/Na<sup>+</sup>/K<sup>+</sup> ATPase Hello Bio [HB1140]
      Selective Na<sup>+</sup> / K<sup>+</sup> ATPase inhibitor Hello Bio [HB1140]
      Selective Na<sup>+</sup> / K<sup>+</sup> ATPase inhibitor. Thought to act as a proliferative agent; promotes cardiac and vascular myocyte cell growth. Shows positive inotropic, vasoconstrictive and hypertensive actions. Hello Bio [HB1140]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 838.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 138.6±6.0 kJ/mol
Flash Point: 272.9±27.8 °C
Index of Refraction: 1.655
Molar Refractivity: 141.2±0.4 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: -1.64
ACD/LogD (pH 5.5): -1.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.28
ACD/LogD (pH 7.4): -1.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.28
Polar Surface Area: 207 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 83.8±5.0 dyne/cm
Molar Volume: 384.7±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement