ChemSpider 2D Image | (3beta,9xi,12beta)-3-{[2,6-Dideoxy-D-ribo-hexopyranosyl-(1->4)-(4xi)-2,6-dideoxy-D-erythro-hexopyranosyl-(1->4)-(4xi)-2,6-dideoxy-beta-D-erythro-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide | C41H64O14

(3β,9ξ,12β)-3-{[2,6-Dideoxy-D-ribo-hexopyranosyl-(1->4)-(4ξ)-2,6-dideoxy-D-erythro-hexopyranosyl-(1->4)-(4ξ)-2,6-dideoxy-β-D-erythro-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide

  • Molecular FormulaC41H64O14
  • Average mass780.938 Da
  • Monoisotopic mass780.429626 Da
  • ChemSpider ID17460010
  • defined stereocentres - 15 of 21 defined stereocentres


More details:






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

(3β,9ξ,12β)-3-{[2,6-Dideoxy-D-ribo-hexopyranosyl-(1->4)-(4ξ)-2,6-dideoxy-D-erythro-hexopyranosyl-(1->4)-(4ξ)-2,6-dideoxy-β-D-erythro-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide [ACD/IUPAC Name]
(3β,9ξ,12β)-3-{[2,6-Didesoxy-D-ribo-hexopyranosyl-(1->4)-(4ξ)-2,6-didesoxy-D-erythro-hexopyranosyl-(1->4)-(4ξ)-2,6-didesoxy-β-D-erythro-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,9ξ,12β)-3-{[2,6-Didésoxy-D-ribo-hexopyranosyl-(1->4)-(4ξ)-2,6-didésoxy-D-érythro-hexopyranosyl-(1->4)-(4ξ)-2,6-didésoxy-β-D-érythro-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-énolid e [French] [ACD/IUPAC Name]
Card-20(22)-enolide, 3-[[O-2,6-dideoxy-D-ribo-hexopyranosyl-(1->4)-O(4ξ)-2,6-dideoxy-D-erythro-hexopyranosyl-(1->4)-(4ξ)-2,6-dideoxy-β-D-erythro-hexopyranosyl]oxy]-12,14-dihydroxy-, (3β,9ξ,12 β)- [ACD/Index Name]
card-20(22)-enolide, 3-[[O-2,6-dideoxy-D-ribo-hexopyranosyl-(1->4)-O(4ξ)-2,6-dideoxy-D-erythro-hexopyranosyl-(1->4)-(4ξ)-2,6-dideoxy-β-D-erythro-hexopyranosyl]oxy]-12,14-dihydroxy-, (3β,9ξ,12β)-
4-((3S,8R,10S,12R,13S,14S,17R)-3-(((2R,4S,6R)-5-(((4S,6R)-5-(((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-methyltetrahydr
4-((3S,8R,10S,12R,13S,14S,17R)-3-(((2R,4S,6R)-5-(((4S,6R)-5-(((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)-12,14-dihydroxy-10,13-dimethylhexa; decahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one
4-((3S,8R,10S,12R,13S,14S,17R)-3-((2R,4S,6R)-5-((4S,6R)-5-((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-[3-[5-[5-(4,5-dihydroxy-6-methyl-oxan-2-yl)oxy-4-hydroxy-6-methyl-oxan-2-yl]oxy-4-hydroxy-6-methyl-oxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclope

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

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

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