ChemSpider 2D Image | FH4551000 | C29H46O12

FH4551000

  • Molecular FormulaC29H46O12
  • Average mass586.668 Da
  • Monoisotopic mass586.298950 Da
  • ChemSpider ID5254723

  • defined stereocentres - 15 of 16 defined stereocentres

More details:

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

(1β,3β,5β,11α)-3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxycardanolide [ACD/IUPAC Name]
(1β,3β,5β,11α)-3-[(6-Desoxy-α-L-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxycardanolid [German] [ACD/IUPAC Name]
(1β,3β,5β,11α)-3-[(6-Désoxy-α-L-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxycardanolide [French] [ACD/IUPAC Name]
1183-35-3 [RN]
214-663-0 [EINECS]
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-methyl-2-oxanyl]oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxolanone
Cardanolide, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxy-, (1β,3β,5β,11α)- [ACD/Index Name]
Dihydroouabain
FH4551000
MFCD00049227
More...

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

MLS000069775 [DBID]
SMR000058659 [DBID]
  • Miscellaneous

    • Chemical Class:

      A cardenolide glycoside that is ouabain in which the double bond in the lactone ring has been reduced to a single bond. It is a cardiac glycoside and a derivative of ouabain which is used as a sodium pump antagonist and exhibits ionotropic effects. ChEBI CHEBI:131146

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 827.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.9±6.0 kJ/mol
Flash Point: 268.5±27.8 °C
Index of Refraction: 1.641
Molar Refractivity: 141.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: -1.71
ACD/LogD (pH 5.5): -1.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.90
ACD/LogD (pH 7.4): -1.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.90
Polar Surface Area: 207 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 81.4±5.0 dyne/cm
Molar Volume: 392.1±5.0 cm3

Click to predict properties on the Chemicalize site


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