ChemSpider 2D Image | Methyl (1S,4aS,5S,6R,7S,7aR)-5-acetoxy-6-{[(2E)-3-(3,4-diacetoxyphenyl)-2-propenoyl]oxy}-7-methyl-1-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carb oxylate | C40H46O21

Methyl (1S,4aS,5S,6R,7S,7aR)-5-acetoxy-6-{[(2E)-3-(3,4-diacetoxyphenyl)-2-propenoyl]oxy}-7-methyl-1-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carb oxylate

  • Molecular FormulaC40H46O21
  • Average mass862.781 Da
  • Monoisotopic mass862.253174 Da
  • ChemSpider ID9248091

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,4aS,5S,6R,7S,7aR)-5-Acétoxy-6-{[(2E)-3-(3,4-diacétoxyphényl)-2-propenoyl]oxy}-7-méthyl-1-[(2,3,4,6-tétra-O-acétyl-β-D-glucopyranosyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyrane-4-carboxylat e de méthyle [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 5-(acetyloxy)-6-[[(2E)-3-[3,4-bis(acetyloxy)phenyl]-1-oxo-2-propen-1-yl]oxy]-1,4a,5,6,7,7a-hexahydro-7-methyl-1-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy ]-, methyl ester, (1S,4aS,5S,6R,7S,7aR)- [ACD/Index Name]
Methyl (1S,4aS,5S,6R,7S,7aR)-5-acetoxy-6-{[(2E)-3-(3,4-diacetoxyphenyl)-2-propenoyl]oxy}-7-methyl-1-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carb oxylate [ACD/IUPAC Name]
Methyl-(1S,4aS,5S,6R,7S,7aR)-5-acetoxy-6-{[(2E)-3-(3,4-diacetoxyphenyl)-2-propenoyl]oxy}-7-methyl-1-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carb oxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 838.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 121.9±3.0 kJ/mol
Flash Point: 331.1±34.3 °C
Index of Refraction: 1.557
Molar Refractivity: 199.3±0.4 cm3
#H bond acceptors: 21
#H bond donors: 0
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 2
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 161.60
ACD/KOC (pH 5.5): 1325.60
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 161.60
ACD/KOC (pH 7.4): 1325.60
Polar Surface Area: 264 Å2
Polarizability: 79.0±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 618.9±5.0 cm3

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