ChemSpider 2D Image | (2alpha,3beta,5alpha,17xi)-3-[(4,6-Dideoxyhexopyranosyl-2-ulose)oxy]-2,14-dihydroxy-19-oxocard-20(22)-enolide | C29H40O9

(2α,3β,5α,17ξ)-3-[(4,6-Dideoxyhexopyranosyl-2-ulose)oxy]-2,14-dihydroxy-19-oxocard-20(22)-enolide

  • Molecular FormulaC29H40O9
  • Average mass532.622 Da
  • Monoisotopic mass532.267212 Da
  • ChemSpider ID252210

  • defined stereocentres - 8 of 12 defined stereocentres

More details:

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

(2α,3β,5α,17ξ)-3-[(4,6-Dideoxyhexopyranosyl-2-ulose)oxy]-2,14-dihydroxy-19-oxocard-20(22)-enolide [ACD/IUPAC Name]
(2α,3β,5α,17ξ)-3-[(4,6-Didesoxyhexopyranosyl-2-ulose)oxy]-2,14-dihydroxy-19-oxocard-20(22)-enolid [German] [ACD/IUPAC Name]
(2α,3β,5α,17ξ)-3-[(4,6-Didésoxyhexopyranosyl-2-ulose)oxy]-2,14-dihydroxy-19-oxocard-20(22)-énolide [French] [ACD/IUPAC Name]
Card-20(22)-enolide, 3-[(4,6-dideoxyhexopyranosyl-2-ulose)oxy]-2,14-dihydroxy-19-oxo-, (2α,3β,5α,17ξ)- [ACD/Index Name]
Calotropin
Card-20(22)-enolide, 14-hydroxy-19-oxo-2,3-[(tetrahydro-3,4-dihydroxy- 6-methyl-2H-pyran-3,2-diyl)bis(oxy)]-, [2α(2S,3S,4S,6R),3β,5α]-
Card-20(22)-enolide, 14-hydroxy-19-oxo-2,3-[[(2S,3S,4S,6R)-tetrahydro- 3,4-dihydroxy-6-methyl-2H-pyran-3,2-diyl]bis(oxy)]-,(2α,3β,5α)-

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

NCI60_000961 [DBID]
NSC143925 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 751.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 124.9±6.0 kJ/mol
Flash Point: 246.7±26.4 °C
Index of Refraction: 1.602
Molar Refractivity: 134.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.37
ACD/KOC (pH 5.5): 43.65
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.37
ACD/KOC (pH 7.4): 43.65
Polar Surface Area: 140 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 63.0±5.0 dyne/cm
Molar Volume: 390.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement