ChemSpider 2D Image | bruceoside D | C31H40O16

bruceoside D

  • Molecular FormulaC31H40O16
  • Average mass668.640 Da
  • Monoisotopic mass668.231628 Da
  • ChemSpider ID2272338

  • defined stereocentres - 16 of 16 defined stereocentres

More details:

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

(11β,12α,13β,15β)-2-(β-D-Glucopyranosyloxy)-11,12-dihydroxy-15-[(3-methyl-2-butenoyl)oxy]-3,16-dioxo-13,20-epoxypicras-1-en-21-oic acid [ACD/IUPAC Name]
(11β,12α,13β,15β)-2-(β-D-Glucopyranosyloxy)-11,12-dihydroxy-15-[(3-methyl-2-butenoyl)oxy]-3,16-dioxo-13,20-epoxypicras-1-en-21-säure [German] [ACD/IUPAC Name]
Acide (11β,12α,13β,15β)-2-(β-D-glucopyranosyloxy)-11,12-dihydroxy-15-[(3-méthyl-2-butenoyl)oxy]-3,16-dioxo-13,20-époxypicras-1-én-21-oïque [French] [ACD/IUPAC Name]
bruceoside D
Picras-1-en-21-oic acid, 13,20-epoxy-2-(β-D-glucopyranosyloxy)-11,12-dihydroxy-15-((3-methyl-1-oxo-2-butenyl)oxy)-3,16-dioxo-, (11β,12α,15β)-
Picras-1-en-21-oic acid, 13,20-epoxy-2-(β-D-glucopyranosyloxy)-11,12-dihydroxy-15-[(3-methyl-1-oxo-2-buten-1-yl)oxy]-3,16-dioxo-, (11β,12α,13β,15β)- [ACD/Index Name]
Picras-1-en-21-oic acid, 13,20-epoxy-2-(β-D-glucopyranosyloxy)-11,12-dihydroxy-15-[(3-methyl-1-oxo-2-butenyl)oxy]-3,16-dioxo-, (11β,12α,15β)-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 949.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 156.7±6.0 kJ/mol
Flash Point: 304.7±27.8 °C
Index of Refraction: 1.654
Molar Refractivity: 152.4±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 1.15
ACD/LogD (pH 5.5): -3.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 256 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 86.3±5.0 dyne/cm
Molar Volume: 415.5±5.0 cm3

Click to predict properties on the Chemicalize site


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