ChemSpider 2D Image | (8xi,9xi,10xi,13xi,14alpha,17xi)-3-({(4xi)-2,6-Dideoxy-3-O-methyl-4-O-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]-beta-D-threo-hexopyranosyl}oxy)-5,14-dihydroxy-19-oxocard-20(22)-e
nolide | C37H56O13

(8ξ,9ξ,10ξ,13ξ,14α,17ξ)-3-({(4ξ)-2,6-Dideoxy-3-O-methyl-4-O-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]-β-D-threo-hexopyranosyl}oxy)-5,14-dihydroxy-19-oxocard-20(22)-e nolide

  • Molecular FormulaC37H56O13
  • Average mass708.833 Da
  • Monoisotopic mass708.372070 Da
  • ChemSpider ID21270086
  • defined stereocentres - 9 of 17 defined stereocentres


More details:






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

(8ξ,9ξ,10ξ,13ξ,14α,17ξ)-3-({(4ξ)-2,6-Dideoxy-3-O-methyl-4-O-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]-β-D-threo-hexopyranosyl}oxy)-5,14-dihydroxy-19-oxocard-20(22)-e
 nolide [ACD/IUPAC Name]
(8ξ,9ξ,10ξ,13ξ,14α,17ξ)-3-({(4ξ)-2,6-Didesoxy-3-O-methyl-4-O-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]-β-D-threo-hexopyranosyl}oxy)-5,14-dihydroxy-19-oxocard-20(22)-
 enolid [German] [ACD/IUPAC Name]
(8ξ,9ξ,10ξ,13ξ,14α,17ξ)-3-({(4ξ)-2,6-Didésoxy-3-O-méthyl-4-O-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxyméthyl)cyclohexyl]-β-D-thréo-hexopyranosyl}oxy)-5,14-dihydroxy-19-oxocard-20(22)-
 énolide [French] [ACD/IUPAC Name]
Card-20(22)-enolide, 3-[[(4ξ)-2,6-dideoxy-3-O-methyl-4-O-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]-β-D-threo-hexopyranosyl]oxy]-5,14-dihydroxy-19-oxo-, (8ξ,9ξ,10ξ,13ξ,14a lpha,17ξ)- [ACD/Index Name]
234-239-9 [EINECS]
C35H52O14
Combetin
Eustrophinum
Kombe-strophanthin
Kombetin
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 849.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 140.4±6.0 kJ/mol
Flash Point: 259.3±27.8 °C
Index of Refraction: 1.611
Molar Refractivity: 176.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -0.23
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.32
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.32
Polar Surface Area: 202 Å2
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 68.6±5.0 dyne/cm
Molar Volume: 509.6±5.0 cm3

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