ChemSpider 2D Image | (3beta,5alpha,9xi)-3-{[beta-D-Glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-beta-L-idopyranosyl]oxy}-14-hydroxy-19-oxocard-20(22)-enolide | C42H64O19

(3β,5α,9ξ)-3-{[β-D-Glucopyranosyl-(1->6)-β-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-β-L-idopyranosyl]oxy}-14-hydroxy-19-oxocard-20(22)-enolide

  • Molecular FormulaC42H64O19
  • Average mass872.946 Da
  • Monoisotopic mass872.404175 Da
  • ChemSpider ID22913403

  • defined stereocentres - 22 of 23 defined stereocentres

More details:

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

(3β,5α,9ξ)-3-{[β-D-Glucopyranosyl-(1->6)-β-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-β-L-idopyranosyl]oxy}-14-hydroxy-19-oxocard-20(22)-enolide [ACD/IUPAC Name]
(3β,5α,9ξ)-3-{[β-D-Glucopyranosyl-(1->6)-β-D-glucopyranosyl-(1->4)-6-desoxy-3-O-methyl-β-L-idopyranosyl]oxy}-14-hydroxy-19-oxocard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5α,9ξ)-3-{[β-D-Glucopyranosyl-(1->6)-β-D-glucopyranosyl-(1->4)-6-désoxy-3-O-méthyl-β-L-idopyranosyl]oxy}-14-hydroxy-19-oxocard-20(22)-énolide [French] [ACD/IUPAC Name]
Card-20(22)-enolide, 3-[[O-β-D-glucopyranosyl-(1->6)-O-β-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-β-L-idopyranosyl]oxy]-14-hydroxy-19-oxo-, (3β,5α,9ξ)- [ACD/Index Name]
(3S,5S,8R,10R,13R,14S,17R)-14-hydroxy-3-[(2S,3R,4R,5R,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
37933-66-7 [RN]
NCGC00384513-01C42H64O19(3β,5α,9ξ)-3-{[β-D-Glucopyranosyl-(1->6)-β-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-β-L-idopyranosyl]oxy}-14-hydroxy-19-oxocard-20(22)-enolide
thevetin A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1035.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 171.4±6.0 kJ/mol
Flash Point: 306.7±27.8 °C
Index of Refraction: 1.630
Molar Refractivity: 207.7±0.4 cm3
#H bond acceptors: 19
#H bond donors: 9
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -0.08
ACD/LogD (pH 5.5): -0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.62
ACD/LogD (pH 7.4): -0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.62
Polar Surface Area: 290 Å2
Polarizability: 82.3±0.5 10-24cm3
Surface Tension: 78.8±5.0 dyne/cm
Molar Volume: 583.6±5.0 cm3

Click to predict properties on the Chemicalize site


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