ChemSpider 2D Image | 2-[3-[[(2R,3R,4R,5R,6S)-6-[2-[3-[(2S,3R,4R,5R,6S)-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-4-hydroxy-phenyl]-7-[(2S,3R,4R,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-5-hydroxy-chromenylium-3-yl]oxy-5-[(2S,3R,4R,5S,6R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-yl]methoxy]-3-oxo-propanoyl]oxy-3-hydroxy-butanedioic acid | C64H67O41

2-[3-[[(2R,3R,4R,5R,6S)-6-[2-[3-[(2S,3R,4R,5R,6S)-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-4-hydroxy-phenyl]-7-[(2S,3R,4R,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-5-hydroxy-chromenylium-3-yl]oxy-5-[(2S,3R,4R,5S,6R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-yl]methoxy]-3-oxo-propanoyl]oxy-3-hydroxy-butanedioic acid

  • Molecular FormulaC64H67O41
  • Average mass1492.192 Da
  • Monoisotopic mass1491.315186 Da
  • ChemSpider ID17290434

  • Charge - Charge

    defined stereocentres - 20 of 22 defined stereocentres

More details:

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

5-{3-[(6-O-[3-(1,2-Dicarboxy-2-hydroxyethoxy)-3-oxopropanoyl]-2-O-{2-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-β-D-allopyranosyl}-β-D-gulopyranosyl)oxy]-7-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)- 2-propenoyl]-β-D-allopyranosyl}oxy)-5-hydroxy-2-chromeniumyl}-2-hydroxyphenyl-β-D-gulopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-gulopyranosiduronique de 5-{3-[(6-O-[3-(1,2-dicarboxy-2-hydroxyéthoxy)-3-oxopropanoyl]-2-O-{2-O-[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]-β-D-allopyranosyl}-β-D-gulopyranosyl)oxy]- 7-({6-O-[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]-β-D-allopyranosyl}oxy)-5-hydroxy-2-chroméniumyl}-2-hydroxyphényle [French] [ACD/IUPAC Name]

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

Density:
Boiling Point:
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Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 41
#H bond donors: 21
#Freely Rotating Bonds: 30
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 668 Å2
Polarizability:
Surface Tension:
Molar Volume:

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