ChemSpider 2D Image | (3beta,5beta,12beta,17xi)-3-{[2,6-Dideoxy-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 | C41H64O14

(3β,5β,12β,17ξ)-3-{[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}-12,14-dihydroxycard-20(22)-enolide

  • Molecular FormulaC41H64O14
  • Average mass780.938 Da
  • Monoisotopic mass780.429626 Da
  • ChemSpider ID28162

  • 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-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-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-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-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,5β,12β,
 17ξ)- [ACD/Index Name]
4-((3S,5R,8R,9S,10S,12R,13S,14S,17S)-3-((2R,4S,5S,6R)-5-((2S,4S,5S,6R)-5-((2S,4S,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-12,14-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one
4-[(1S,2S,5S,7R,10R,11S,15S,16R)-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one
Card-20(22)-enolide, 3-((O-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)-12,14-dihydroxy-, (3β,5β,12β)-
Card-20(22)-enolide, 3-[(O-2,6-dideoxy-b-D-ribo-hexopyranosyl-(1???4)-O-2,6-dideoxy-b-D-ribo-hexopyranosyl-(1???4)-2,6-dideoxy-b-D-ribohexopyranosyl)
Card-20(22)-enolide, 3-[(O-2,6-dideoxy-ß-D-ribo-hexopyranosyl-(1?4)-O-2,6-dideoxy-ß-D-ribo-hexopyranosyl-(1?4)-2,6-dideoxy-ß-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-, (3ß,5ß,12ß)-
Digitalis
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0077011 [DBID]
C06956 [DBID]
D00298 [DBID]
HSDB 214 [DBID]
NSC 95100 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 931.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 153.8±6.0 kJ/mol
Flash Point: 278.5±27.8 °C
Index of Refraction: 1.602
Molar Refractivity: 196.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.32
ACD/KOC (pH 5.5): 115.21
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.32
ACD/KOC (pH 7.4): 115.21
Polar Surface Area: 203 Å2
Polarizability: 77.9±0.5 10-24cm3
Surface Tension: 64.6±5.0 dyne/cm
Molar Volume: 572.3±5.0 cm3

Click to predict properties on the Chemicalize site


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