ChemSpider 2D Image | Methyl (2S,3E,4S)-3-ethylidene-2-{[(4xi)-6-O-(beta-D-glucopyranosyl)-beta-D-xylo-hexopyranosyl]oxy}-4-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate | C24H36O16

Methyl (2S,3E,4S)-3-ethylidene-2-{[(4ξ)-6-O-(β-D-glucopyranosyl)-β-D-xylo-hexopyranosyl]oxy}-4-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate

  • Molecular FormulaC24H36O16
  • Average mass580.533 Da
  • Monoisotopic mass580.200317 Da
  • ChemSpider ID28287193
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 12 defined stereocentres


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(2S,3E,4S)-3-Éthylidène-2-{[(4ξ)-6-O-(β-D-glucopyranosyl)-β-D-xylo-hexopyranosyl]oxy}-4-(2-méthoxy-2-oxoéthyl)-3,4-dihydro-2H-pyrane-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H-Pyran-4-acetic acid, 3-ethylidene-2-[[(4ξ)-6-O-β-D-glucopyranosyl-β-D-xylo-hexopyranosyl]oxy]-3,4-dihydro-5-(methoxycarbonyl)-, methyl ester, (2S,3E,4S)- [ACD/Index Name]
Methyl (2S,3E,4S)-3-ethylidene-2-{[(4ξ)-6-O-(β-D-glucopyranosyl)-β-D-xylo-hexopyranosyl]oxy}-4-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate [ACD/IUPAC Name]
Methyl-(2S,3E,4S)-3-ethyliden-2-{[(4ξ)-6-O-(β-D-glucopyranosyl)-β-D-xylo-hexopyranosyl]oxy}-4-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylat [German] [ACD/IUPAC Name]
EXCELSIDE A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 794.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.6±6.0 kJ/mol
Flash Point: 261.7±26.4 °C
Index of Refraction: 1.604
Molar Refractivity: 129.3±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -1.43
ACD/LogD (pH 5.5): -1.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.26
ACD/LogD (pH 7.4): -1.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.26
Polar Surface Area: 240 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 78.0±5.0 dyne/cm
Molar Volume: 376.2±5.0 cm3

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