ChemSpider 2D Image | (3beta)-3-{[2-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyl]oxy}-14-hydroxycarda-5,20(22)-dienolide | C35H52O14

(3β)-3-{[2-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyl]oxy}-14-hydroxycarda-5,20(22)-dienolide

  • Molecular FormulaC35H52O14
  • Average mass696.779 Da
  • Monoisotopic mass696.335693 Da
  • ChemSpider ID180257

  • defined stereocentres - 17 of 17 defined stereocentres

More details:

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

(3β)-3-{[2-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyl]oxy}-14-hydroxycarda-5,20(22)-dienolid [German] [ACD/IUPAC Name]
(3β)-3-{[2-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyl]oxy}-14-hydroxycarda-5,20(22)-dienolide [ACD/IUPAC Name]
(3β)-3-{[2-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyl]oxy}-14-hydroxycarda-5,20(22)-diénolide [French] [ACD/IUPAC Name]
Carda-5,20(22)-dienolide, 3-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-14-hydroxy-, (3β)- [ACD/Index Name]
3-[(3S,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
31387-88-9 [RN]
CARDA-5,20(22)-DIENOLIDE,3-[(2-O-DGLUCOPYRANOSYL- D-GLUCOPYRANOSYL)OXY]-14- HYDROXY-,(3-
Xysmalorin

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

Density: 1.5±0.1 g/cm3
Boiling Point: 919.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 151.8±6.0 kJ/mol
Flash Point: 286.9±27.8 °C
Index of Refraction: 1.646
Molar Refractivity: 170.0±0.4 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 0.26
ACD/LogD (pH 5.5): -0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.81
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.81
Polar Surface Area: 225 Å2
Polarizability: 67.4±0.5 10-24cm3
Surface Tension: 79.1±5.0 dyne/cm
Molar Volume: 468.4±5.0 cm3

Click to predict properties on the Chemicalize site


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