ChemSpider 2D Image | (1S,4R,5S,6R,7S,11R,13S,14R)-14-Hydroxy-5,6-bis(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0~4,7~]tetradec-13-yl alpha-D-glucopyranoside | C32H38O17

(1S,4R,5S,6R,7S,11R,13S,14R)-14-Hydroxy-5,6-bis(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.04,7]tetradec-13-yl α-D-glucopyranoside

  • Molecular FormulaC32H38O17
  • Average mass694.634 Da
  • Monoisotopic mass694.210876 Da
  • ChemSpider ID553430

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(1S,4R,5S,6R,7S,11R,13S,14R)-14-Hydroxy-5,6-bis(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.04,7]tetradec-13-yl α-D-glucopyranoside [ACD/IUPAC Name]
(1S,4R,5S,6R,7S,11R,13S,14R)-14-Hydroxy-5,6-bis(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.04,7]tetradec-13-yl-α-D-glucopyranosid [German] [ACD/IUPAC Name]
2,9,12-Trioxatricyclo[9.2.1.04,7]tetradecane-3,8-dione, 13-(α-D-glucopyranosyloxy)-14-hydroxy-5,6-bis(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-, (1S,4R,5S,6R,7S,11R,13S,14R)- [ACD/Index Name]
α-D-Glucopyranoside de (1S,4R,5S,6R,7S,11R,13S,14R)-14-hydroxy-5,6-bis(4-hydroxy-3-méthoxyphényl)-13-(hydroxyméthyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.04,7]tétradéc-13-yle [French] [ACD/IUPAC Name]
(1R,4S,5R,6S,7R,11S,13R,14S)-14-hydroxy-5,6-bis(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.04,7]tetradec-13-yl rel-α-L-glucopyranoside
14-Hydroxy-5,6-bis-(4-hydroxy-3-methoxy-phenyl)-13-hydroxymethyl-13-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-2,9,12-trioxa-tricyclo[9.2.1.0^(4,7)]tetradecane-3,8-dione
sucrose diester of 4,4'-Dihydroxy-3,3'-dimethoxy-β-truxinic acid

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1014.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 155.2±3.0 kJ/mol
Flash Point: 324.0±27.8 °C
Index of Refraction: 1.692
Molar Refractivity: 160.3±0.4 cm3
#H bond acceptors: 17
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -2.18
ACD/LogD (pH 5.5): -1.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.79
ACD/LogD (pH 7.4): -1.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.77
Polar Surface Area: 261 Å2
Polarizability: 63.6±0.5 10-24cm3
Surface Tension: 97.1±5.0 dyne/cm
Molar Volume: 418.7±5.0 cm3

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