ChemSpider 2D Image | Methyl (6alpha,11beta,12alpha,13xi)-3-(beta-D-allopyranosyloxy)-11,12-dihydroxy-6-[(3-methyl-2-butenoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oate | C32H42O16

Methyl (6α,11β,12α,13ξ)-3-(β-D-allopyranosyloxy)-11,12-dihydroxy-6-[(3-methyl-2-butenoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oate

  • Molecular FormulaC32H42O16
  • Average mass682.666 Da
  • Monoisotopic mass682.247314 Da
  • ChemSpider ID65901

  • defined stereocentres - 14 of 15 defined stereocentres

More details:

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

(6α,11β,12α,13ξ)-3-(β-D-Allopyranosyloxy)-11,12-dihydroxy-6-[(3-méthyl-2-butenoyl)oxy]-2,16-dioxo-13,20-époxypicras-3-én-21-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (6α,11β,12α,13ξ)-3-(β-D-allopyranosyloxy)-11,12-dihydroxy-6-[(3-methyl-2-butenoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oate [ACD/IUPAC Name]
Methyl-(6α,11β,12α,13ξ)-3-(β-D-allopyranosyloxy)-11,12-dihydroxy-6-[(3-methyl-2-butenoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oat [German] [ACD/IUPAC Name]
Picras-3-en-21-oic acid, 3-(β-D-allopyranosyloxy)-13,20-epoxy-11,12-dihydroxy-6-[(3-methyl-1-oxo-2-buten-1-yl)oxy]-2,16-dioxo-, methyl ester, (6α,11β,12α,13ξ)- [ACD/Index Name]
141271-79-6 [RN]
Bruceoside C
Bruceoside-C
Picras-3-en-21-oic acid, 13,20-epoxy-3-(β-D-glucopyranosyloxy)-11,12-dihydroxy-6-((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxo-, methyl ester, (6α,11β,12α)-

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

AIDS051641 [DBID]
AIDS-051641 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 898.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 148.2±6.0 kJ/mol
Flash Point: 285.0±27.8 °C
Index of Refraction: 1.633
Molar Refractivity: 157.0±0.4 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.39
ACD/LogD (pH 7.4): 0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.39
Polar Surface Area: 245 Å2
Polarizability: 62.2±0.5 10-24cm3
Surface Tension: 78.5±5.0 dyne/cm
Molar Volume: 439.5±5.0 cm3

Click to predict properties on the Chemicalize site


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