ChemSpider 2D Image | 6-Deoxy-beta-D-gulopyranosyl-(1->4)-beta-D-allopyranosyl-(1->6)-1-O-{[(2R,4aR,6aS,6bR,9S,10S,12aR,14bS)-9-formyl-2,10-dihydroxy-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,1 4b-octadecahydro-4a(2H)-picenyl]carbonyl}-beta-D-allopyranose | C47H74O19

6-Deoxy-β-D-gulopyranosyl-(1->4)-β-D-allopyranosyl-(1->6)-1-O-{[(2R,4aR,6aS,6bR,9S,10S,12aR,14bS)-9-formyl-2,10-dihydroxy-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,1 4b-octadecahydro-4a(2H)-picenyl]carbonyl}-β-D-allopyranose

  • Molecular FormulaC47H74O19
  • Average mass943.079 Da
  • Monoisotopic mass942.482422 Da
  • ChemSpider ID10142309

  • defined stereocentres - 23 of 25 defined stereocentres

More details:

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

6-Deoxy-β-D-gulopyranosyl-(1->4)-β-D-allopyranosyl-(1->6)-1-O-{[(2R,4aR,6aS,6bR,9S,10S,12aR,14bS)-9-formyl-2,10-dihydroxy-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,1 ;4b-octadecahydro-4a(2H)-picenyl]carbonyl}-β-D-allopyranose [ACD/IUPAC Name]
6-Desoxy-β-D-gulopyranosyl-(1->4)-β-D-allopyranosyl-(1->6)-1-O-{[(2R,4aR,6aS,6bR,9S,10S,12aR,14bS)-9-formyl-2,10-dihydroxy-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13, ;14b-octadecahydro-4a(2H)-picenyl]carbonyl}-β-D-allopyranose [German] [ACD/IUPAC Name]
6-Désoxy-β-D-gulopyranosyl-(1->4)-β-D-allopyranosyl-(1->6)-1-O-{[(2R,4aR,6aS,6bR,9S,10S,12aR,14bS)-9-formyl-2,10-dihydroxy-2,6a,6b,9,12a-pentaméthyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13, ;14b-octadécahydro-4a(2H)-picényl]carbonyl}-β-D-allopyranose [French] [ACD/IUPAC Name]
β-D-Allopyranose, O-6-deoxy-β-D-gulopyranosyl-(1->4)-O-β-D-allopyranosyl-(1->6)-1-O-[[(2R,4aR,6aS,6bR,9S,10S,12aR,14bS)-9-formyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro -2,10-dihydroxy-2,6a,6b,9,12a-pentamethyl-4a(2H)-picenyl]carbonyl]- [ACD/Index Name]
Acanjaposide C

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1020.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 168.9±6.0 kJ/mol
Flash Point: 291.9±27.8 °C
Index of Refraction: 1.631
Molar Refractivity: 230.5±0.4 cm3
#H bond acceptors: 19
#H bond donors: 11
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.87
ACD/KOC (pH 5.5): 284.80
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.87
ACD/KOC (pH 7.4): 284.80
Polar Surface Area: 312 Å2
Polarizability: 91.4±0.5 10-24cm3
Surface Tension: 78.3±5.0 dyne/cm
Molar Volume: 646.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement