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ChemSpider 2D Image | (1R,3R,6R,7S,8S,10R,11S,16S,17R)-17-(beta-D-Glucopyranosyloxy)-16-methyl-8-(2-methyl-2-propanyl)-5,15,18-trioxo-2,4,14,19-tetraoxahexacyclo[8.7.2.0~1,11~.0~3,7~.0~7,11~.0~13,17~]nonadec-6-yl acetate | C28H36O15

(1R,3R,6R,7S,8S,10R,11S,16S,17R)-17-(β-D-Glucopyranosyloxy)-16-methyl-8-(2-methyl-2-propanyl)-5,15,18-trioxo-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadec-6-yl acetate

  • Molecular FormulaC28H36O15
  • Average mass612.576 Da
  • Monoisotopic mass612.205444 Da
  • ChemSpider ID26597065
  • defined stereocentres - 13 of 15 defined stereocentres


More details:






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

(1R,3R,6R,7S,8S,10R,11S,16S,17R)-17-(β-D-Glucopyranosyloxy)-16-methyl-8-(2-methyl-2-propanyl)-5,15,18-trioxo-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadec-6-yl acetate [ACD/IUPAC Name]
(1R,3R,6R,7S,8S,10R,11S,16S,17R)-17-(β-D-Glucopyranosyloxy)-16-methyl-8-(2-methyl-2-propanyl)-5,15,18-trioxo-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadec-6-yl-acetat [German] [ACD/IUPAC Name]
6H-9,4a-(Epoxymethano)-3aH,9H-cyclopenta[c]furo[2,3-b]furo[3',2':3,4]cyclopenta[1,2-d]furan-2,6,13(1H)-trione, 1-(acetyloxy)-11-(1,1-dimethylethyl)-4b-(β-D-glucopyranosyloxy)hexahydro-5-methyl-, (1 R,3aR,4aR,4bR,5S,8aS,9R,11S,11aS)- [ACD/Index Name]
Acétate de (1R,3R,6R,7S,8S,10R,11S,16S,17R)-17-(β-D-glucopyranosyloxy)-16-méthyl-8-(2-méthyl-2-propanyl)-5,15,18-trioxo-2,4,14,19-tétraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadéc-6-y 
le [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 868.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 143.4±6.0 kJ/mol
Flash Point: 286.3±27.8 °C
Index of Refraction: 1.630
Molar Refractivity: 136.0±0.4 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -1.49
ACD/LogD (pH 5.5): -1.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.29
ACD/LogD (pH 7.4): -1.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.29
Polar Surface Area: 214 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 77.9±5.0 dyne/cm
Molar Volume: 382.2±5.0 cm3

Click to predict properties on the Chemicalize site






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