ChemSpider 2D Image | acetyldigitoxin | C43H66O14

acetyldigitoxin

  • Molecular FormulaC43H66O14
  • Average mass806.976 Da
  • Monoisotopic mass806.445251 Da
  • ChemSpider ID4884509

  • defined stereocentres - 19 of 20 defined stereocentres

More details:

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

(3β,5β,9ξ)-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,9ξ)-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,9ξ)-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]
acetyldigitoxin [INN] [Wiki]
Card-20(22)-enolide, 3-[[O-3-O-acetyl-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-β-D-ribo-hexopyranosyl]oxy]-14-hydroxy-, (3β,5β,9 ξ)- [ACD/Index Name]
[(2R,3R,4S,6S)-3-hydroxy-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate
Acetyldiginatin
Acylanid®
α-Acetyldigitoxin

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

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

Click to predict properties on the Chemicalize site


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