ChemSpider 2D Image | GITOXIN | C41H64O14

GITOXIN

  • Molecular FormulaC41H64O14
  • Average mass780.938 Da
  • Monoisotopic mass780.429626 Da
  • ChemSpider ID82657

  • defined stereocentres - 21 of 21 defined stereocentres

More details:

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

(3β,5β,16β)-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}-14,16-dihydroxycard-20(22)-enolid
(3β,5β,16β)-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}-14,16-dihydroxycard-20(22)-enolide [ACD/IUPAC Name]
(3β,5β,16β)-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}-14,16-dihydroxycard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5β,16β)-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}-14,16-dihydroxycard-20(22)-énolide [French] [ACD/IUPAC Name]
(3β,5β,16β)-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}-14,16-dihydroxycard-20(22)-ènolide
224-934-5 [EINECS]
4-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-Dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14,16-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2(5H)-furanon
4-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-Dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14,16-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2(5H)-furanone
4-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-Dihydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-14,16-dihydroxy-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl]-2(5H)-furanone
4562-36-1 [RN]
More...

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

BRN 0077015 [DBID]
C08866 [DBID]
NSC 95099 [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: 932.0±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: 278.6±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: 1.23
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.27
ACD/KOC (pH 5.5): 129.56
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.27
ACD/KOC (pH 7.4): 129.56
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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