ChemSpider 2D Image | alpha-Acetyldigitoxin | C43H66O14

α-Acetyldigitoxin

  • Molecular FormulaC43H66O14
  • Average mass806.976 Da
  • Monoisotopic mass806.445251 Da
  • ChemSpider ID4447572
  • defined stereocentres - 20 of 20 defined stereocentres


More details:






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

α-Acetyldigitoxin
(3b,5b)-3-{[3-O-acetyl-2,6-dideoxy-b-D-ribo-hexopyranosyl-(1®4)-2,6-dideoxy-b-D-ribo-hexopyranosyl-(1®4)-2,6-dideoxy-b-D-ribo-hexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide
(3β,5β)-3-{[3-O-Acetyl-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-β-D-ribo-hexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide [ACD/IUPAC Name]
(3β,5β)-3-{[3-O-Acetyl-2,6-didesoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-didesoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-didesoxy-β-D-ribo-hexopyranosyl]oxy}-14-hydroxycard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5β)-3-{[3-O-Acétyl-2,6-didésoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-didésoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-didésoxy-β-D-ribo-hexopyranosyl]oxy}-14-hydroxycard-20(22)-énolide [French] [ACD/IUPAC Name]
0ZV4Q4L2FU
1111-39-3 [RN]
214-178-4 [EINECS]
3'''-O-acetyldigitoxin
792
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0077291 [DBID]
  • Miscellaneous
    • Chemical Class:

      A cardenolide glycoside compound consisting of digitoxin having an acetyl substituent at the 3-position on the <stereo>D</stereo>-<stereo>ribo</stereo>-hexopyranosyl residue at the non-reducing end. ChEBI CHEBI:53773

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 902.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 148.9±6.0 kJ/mol
Flash Point: 265.0±27.8 °C
Index of Refraction: 1.583
Molar Refractivity: 204.5±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 133.82
ACD/KOC (pH 5.5): 1158.17
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 133.82
ACD/KOC (pH 7.4): 1158.17
Polar Surface Area: 189 Å2
Polarizability: 81.1±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 612.0±5.0 cm3

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