ChemSpider 2D Image | Methyl (11beta,13xi)-15-{[(2E)-3,4-dimethyl-2-pentenoyl]oxy}-2,11,12-trihydroxy-1,16-dioxo-13,20-epoxypicrasan-21-oate | C28H38O11

Methyl (11β,13ξ)-15-{[(2E)-3,4-dimethyl-2-pentenoyl]oxy}-2,11,12-trihydroxy-1,16-dioxo-13,20-epoxypicrasan-21-oate

  • Molecular FormulaC28H38O11
  • Average mass550.595 Da
  • Monoisotopic mass550.241394 Da
  • ChemSpider ID4942911

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 12 defined stereocentres

More details:

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

(11β,13ξ)-15-{[(2E)-3,4-Diméthyl-2-pentenoyl]oxy}-2,11,12-trihydroxy-1,16-dioxo-13,20-époxypicrasan-21-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (11β,13ξ)-15-{[(2E)-3,4-dimethyl-2-pentenoyl]oxy}-2,11,12-trihydroxy-1,16-dioxo-13,20-epoxypicrasan-21-oate [ACD/IUPAC Name]
Methyl-(11β,13ξ)-15-{[(2E)-3,4-dimethyl-2-pentenoyl]oxy}-2,11,12-trihydroxy-1,16-dioxo-13,20-epoxypicrasan-21-oat [German] [ACD/IUPAC Name]
Picrasan-21-oic acid, 15-[[(2E)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-13,20-epoxy-2,11,12-trihydroxy-1,16-dioxo-, methyl ester, (11β,13ξ)- [ACD/Index Name]
168569-27-5 [RN]
Bruceanol H
Bruceanol II
Methyl 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-2,11,12-trihydroxy-1,16-dioxopicrasan-21-oate (11β,12α,15β(E))-
Picrasan-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-2,11,12-trihydroxy-1,16-dioxo-, methyl ester (11β,12α,15β(E))-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 714.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.4±6.0 kJ/mol
Flash Point: 232.6±26.4 °C
Index of Refraction: 1.586
Molar Refractivity: 133.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.87
ACD/KOC (pH 5.5): 386.35
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.87
ACD/KOC (pH 7.4): 386.34
Polar Surface Area: 166 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 61.3±5.0 dyne/cm
Molar Volume: 396.6±5.0 cm3

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