ChemSpider 2D Image | [(1S,2R,3R)-7-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydro-2-naphthalenyl]methyl 6-O-(4-hydroxy-3-methoxybenzoyl)-beta-D-glucopyranoside | C36H44O16

[(1S,2R,3R)-7-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydro-2-naphthalenyl]methyl 6-O-(4-hydroxy-3-methoxybenzoyl)-β-D-glucopyranoside

  • Molecular FormulaC36H44O16
  • Average mass732.725 Da
  • Monoisotopic mass732.262939 Da
  • ChemSpider ID552606
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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[(1S,2R,3R)-7-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydro-2-naphthalenyl]methyl 6-O-(4-hydroxy-3-methoxybenzoyl)-β-D-glucopyranoside [ACD/IUPAC Name]
[(1S,2R,3R)-7-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydro-2-naphthalinyl]methyl-6-O-(4-hydroxy-3-methoxybenzoyl)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
[(1S,2R,3R)-7-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 6-O-(4-hydroxy-3-methoxybenzoyl)-β-D-glucopyranoside
6-O-(4-Hydroxy-3-méthoxybenzoyl)-β-D-glucopyranoside de [(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-diméthoxyphényl)-3-(hydroxyméthyl)-6,8-diméthoxy-1,2,3,4-tétrahydro-2-naphtalényl]méthyle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, [(1S,2R,3R)-1,2,3,4-tetrahydro-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-2-naphthalenyl]methyl, 6-(4-hydroxy-3-methoxybenzoate) [ACD/Index Name]
(+)-Lyoniresinol 3a-[6-(4-hydroxy-3-methoxy)-benzoyl]-O-β-glucopyranoside
[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl rel-6-O-(4-hydroxy-3-methoxybenzoyl)-β-L-glucopyranoside
4-Hydroxy-3-methoxy-benzoic acid 3,4,5-trihydroxy-6-[7-hydroxy-1-(4-hydroxy-3,5-dimethoxy-phenyl)-3-hydroxymethyl-6,8-dimethoxy-1,2,3,4-tetrahydro-naphthalen-2-ylmethoxy]-tetrahydro-pyran-2-ylmethyl ester
Fernandoside

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

Density: 1.5±0.1 g/cm3
Boiling Point: 906.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.1±3.0 kJ/mol
Flash Point: 279.7±27.8 °C
Index of Refraction: 1.658
Molar Refractivity: 180.0±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 9.09
ACD/KOC (pH 5.5): 168.86
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 7.75
ACD/KOC (pH 7.4): 143.99
Polar Surface Area: 233 Å2
Polarizability: 71.4±0.5 10-24cm3
Surface Tension: 81.2±5.0 dyne/cm
Molar Volume: 489.0±5.0 cm3

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