ChemSpider 2D Image | (1beta,3beta,5beta,9xi)-3-{[6-Deoxy-4-O-(beta-D-glucopyranosyl)-3-O-methyl-alpha-D-talopyranosyl]oxy}-1,14-dihydroxycard-20(22)-enolide | C36H56O14

(1β,3β,5β,9ξ)-3-{[6-Deoxy-4-O-(β-D-glucopyranosyl)-3-O-methyl-α-D-talopyranosyl]oxy}-1,14-dihydroxycard-20(22)-enolide

  • Molecular FormulaC36H56O14
  • Average mass712.821 Da
  • Monoisotopic mass712.367004 Da
  • ChemSpider ID22912852

  • defined stereocentres - 18 of 19 defined stereocentres

More details:

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

(1β,3β,5β,9ξ)-3-{[6-Deoxy-4-O-(β-D-glucopyranosyl)-3-O-methyl-α-D-talopyranosyl]oxy}-1,14-dihydroxycard-20(22)-enolide [ACD/IUPAC Name]
(1β,3β,5β,9ξ)-3-{[6-Desoxy-4-O-(β-D-glucopyranosyl)-3-O-methyl-α-D-talopyranosyl]oxy}-1,14-dihydroxycard-20(22)-enolid [German] [ACD/IUPAC Name]
(1β,3β,5β,9ξ)-3-{[6-Désoxy-4-O-(β-D-glucopyranosyl)-3-O-méthyl-α-D-talopyranosyl]oxy}-1,14-dihydroxycard-20(22)-énolide [French] [ACD/IUPAC Name]
Card-20(22)-enolide, 3-[(6-deoxy-4-O-β-D-glucopyranosyl-3-O-methyl-α-D-talopyranosyl)oxy]-1,14-dihydroxy-, (1β,3β,5β,9ξ)- [ACD/Index Name]
3-[(1R,3R,5R,8R,10S,13R,14S,17R)-1,14-dihydroxy-3-[(2S,3S,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
31153-57-8 [RN]
Acobioside A
BRD-A98287042-001-01-1
NCGC00180686-03C36H56O14Card-20(22)-enolide, 3-[(6-deoxy-4-O-β-D-glucopyranosyl-3-O-methyl-α-D-talopyranosyl)oxy]-1,14-dihydroxy-, (1β,3β,5β,9ξ)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 888.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.6±6.0 kJ/mol
Flash Point: 273.2±27.8 °C
Index of Refraction: 1.616
Molar Refractivity: 175.1±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -0.69
ACD/LogD (pH 5.5): -0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.92
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.92
Polar Surface Area: 214 Å2
Polarizability: 69.4±0.5 10-24cm3
Surface Tension: 70.5±5.0 dyne/cm
Molar Volume: 501.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement