ChemSpider 2D Image | (3beta,5beta,12beta,17xi)-3-{[2,6-Dideoxy-4-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22) -enolide | C42H66O14

(3β,5β,12β,17ξ)-3-{[2,6-Dideoxy-4-O-methyl-β-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-β-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22) -enolide

  • Molecular FormulaC42H66O14
  • Average mass794.965 Da
  • Monoisotopic mass794.445251 Da
  • ChemSpider ID32599

  • defined stereocentres - 20 of 21 defined stereocentres

More details:

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

(3β,5β,12β,17ξ)-3-{[2,6-Dideoxy-4-O-methyl-β-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-β-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)
 -enolide [ACD/IUPAC Name]
(3β,5β,12β,17ξ)-3-{[2,6-Didesoxy-4-O-methyl-β-D-ribo-hexopyranosyl-(1->4)-2,6-didesoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-didesoxy-β-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(
 22)-enolid [German] [ACD/IUPAC Name]
(3β,5β,12β,17ξ)-3-{[2,6-Didésoxy-4-O-méthyl-β-D-ribo-hexopyranosyl-(1->4)-2,6-didésoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-didésoxy-β-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(
 22)-énolide [French] [ACD/IUPAC Name]
Card-20(22)-enolide, 3-[[O-2,6-dideoxy-4-O-methyl-β-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-β-D-ribo-hexopyranosyl]oxy]-12,14-dihydroxy-, (3β,5b η,12β,17ξ)- [ACD/Index Name]
25896-11-1 [RN]
30685-43-9 [RN]
4'''-Methyldigoxin
4'''-O-Methyldigoxin
Betamethyl digoxin
Card-20(22)-enolide, 3-((O-2,6-dideoxy-4-O-methyl-β-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-β-D-ribo-hexopyranosyl)oxy)-12,14-dihydroxy-, (3-β,5-β,12-β)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1339127 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 914.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 150.9±6.0 kJ/mol
Flash Point: 270.5±27.8 °C
Index of Refraction: 1.589
Molar Refractivity: 201.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 14.08
ACD/KOC (pH 5.5): 231.14
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 14.08
ACD/KOC (pH 7.4): 231.14
Polar Surface Area: 192 Å2
Polarizability: 79.8±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 597.0±5.0 cm3

Click to predict properties on the Chemicalize site


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