ChemSpider 2D Image | Methyl (2R,3R,6R,8S,9R,12S,13S,14S,15R,16R,17R)-3-{[(2E)-3,4-dimethyl-2-pentenoyl]oxy}-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,19-dioxapentacyclo[12.5.0.0~1,6~.0~2,17~.0~8,13~]nonadecane-17-car
boxylate | C28H38O11

Methyl (2R,3R,6R,8S,9R,12S,13S,14S,15R,16R,17R)-3-{[(2E)-3,4-dimethyl-2-pentenoyl]oxy}-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,19-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-car boxylate

  • Molecular FormulaC28H38O11
  • Average mass550.595 Da
  • Monoisotopic mass550.241394 Da
  • ChemSpider ID4948218
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 12 defined stereocentres


More details:






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

(2R,3R,6R,8S,9R,12S,13S,14S,15R,16R,17R)-3-{[(2E)-3,4-Diméthyl-2-pentenoyl]oxy}-12,15,16-trihydroxy-9,13-diméthyl-4,11-dioxo-5,19-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadécane-17-carboxylat e de méthyle [French] [ACD/IUPAC Name]
2H-11c,3-(Epoxymethano)phenanthro[10,1-bc]pyran-3(5H)-carboxylic acid, 4-[[(2E)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]dodecahydro-1,2,11-trihydroxy-8,11a-dimethyl-5,10-dioxo-, methyl ester, (1R,2R,3R,3 aR,4R,6aR,7aS,8R,11S,11aS,11bS)- [ACD/Index Name]
Methyl (2R,3R,6R,8S,9R,12S,13S,14S,15R,16R,17R)-3-{[(2E)-3,4-dimethyl-2-pentenoyl]oxy}-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,19-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-car
 boxylate [ACD/IUPAC Name]
Methyl-(2R,3R,6R,8S,9R,12S,13S,14S,15R,16R,17R)-3-{[(2E)-3,4-dimethyl-2-pentenoyl]oxy}-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,19-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-17-carb
 oxylat [German] [ACD/IUPAC Name]
152645-85-7 [RN]
bruceanol E
Picrasan-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester, (1β,11β,12α,15β(E))-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 715.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.5±6.0 kJ/mol
Flash Point: 232.9±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: 2.92
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.40
ACD/KOC (pH 5.5): 400.90
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.40
ACD/KOC (pH 7.4): 400.89
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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