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]
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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]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • 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

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

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