ChemSpider 2D Image | (3beta,5beta,14alpha)-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-8,9-dimethyl-19-oxocard-20(22) -enolide | C39H60O13

(3β,5β,14α)-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-8,9-dimethyl-19-oxocard-20(22) -enolide

  • Molecular FormulaC39H60O13
  • Average mass736.886 Da
  • Monoisotopic mass736.403381 Da
  • ChemSpider ID95601576

  • defined stereocentres - 16 of 17 defined stereocentres

More details:

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

(3β,5β,14α)-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-8,9-dimethyl-19-oxocard-20(22) ; -enolide [ACD/IUPAC Name]
(3β,5β,14α)-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-8,9-dimethyl-19-oxocard-20(22 ; )-enolid [German] [ACD/IUPAC Name]
(3β,5β,14α)-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-8,9-diméthyl-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-8,9-dimethyl-19-oxo-, (3β,5b η,14α)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 843.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 139.4±6.0 kJ/mol
Flash Point: 252.7±27.8 °C
Index of Refraction: 1.604
Molar Refractivity: 186.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.60
ACD/KOC (pH 5.5): 68.96
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 2.60
ACD/KOC (pH 7.4): 68.96
Polar Surface Area: 202 Å2
Polarizability: 73.8±0.5 10-24cm3
Surface Tension: 66.1±5.0 dyne/cm
Molar Volume: 541.2±5.0 cm3

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