ChemSpider 2D Image | (1S,4R,5S,17R,19S,20R)-5-(2,5-Dimethoxyphenyl)-7,8,20-trihydroxy-19-(hydroxymethyl)-9-methoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.0~4,13~.0~6,11~]icosa-6,8,10,12-tetraen-19-yl 6-O-acetyl-alpha- D-glucopyranoside | C35H40O19

(1S,4R,5S,17R,19S,20R)-5-(2,5-Dimethoxyphenyl)-7,8,20-trihydroxy-19-(hydroxymethyl)-9-methoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl 6-O-acetyl-α- D-glucopyranoside

  • Molecular FormulaC35H40O19
  • Average mass764.681 Da
  • Monoisotopic mass764.216370 Da
  • ChemSpider ID9875288

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,4R,5S,17R,19S,20R)-5-(2,5-Dimethoxyphenyl)-7,8,20-trihydroxy-19-(hydroxymethyl)-9-methoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl 6-O-acetyl-α- D-glucopyranoside [ACD/IUPAC Name]
(1S,4R,5S,17R,19S,20R)-5-(2,5-Dimethoxyphenyl)-7,8,20-trihydroxy-19-(hydroxymethyl)-9-methoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl-6-O-acetyl-α- D-glucopyranosid [German] [ACD/IUPAC Name]
3,6-Methanonaphtho[2,3-i][1,4,7]trioxacycloundecin-1,9-dione, 4-[(6-O-acetyl-α-D-glucopyranosyl)oxy]-15-(2,5-dimethoxyphenyl)-3,4,6,7,15,15a-hexahydro-13,14,16-trihydroxy-4-(hydroxymethyl)-12-meth oxy-, (3S,4S,6R,15S,15aR,16R)- [ACD/Index Name]
6-O-Acétyl-α-D-glucopyranoside de (1S,4R,5S,17R,19S,20R)-5-(2,5-diméthoxyphényl)-7,8,20-trihydroxy-19-(hydroxyméthyl)-9-méthoxy-3,14-dioxo-2,15,18-trioxatétracyclo[15.2.1.04,13.06,11]icosa-6,8 ;,10,12-tétraén-19-yle [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1008.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.2±3.0 kJ/mol
Flash Point: 314.5±27.8 °C
Index of Refraction: 1.674
Molar Refractivity: 176.0±0.4 cm3
#H bond acceptors: 19
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 7.18
ACD/KOC (pH 5.5): 142.65
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.38
ACD/KOC (pH 7.4): 126.70
Polar Surface Area: 276 Å2
Polarizability: 69.8±0.5 10-24cm3
Surface Tension: 90.8±5.0 dyne/cm
Molar Volume: 469.0±5.0 cm3

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