ChemSpider 2D Image | Methyl (1beta,8xi,11beta,12alpha,15beta)-15-[(3E)-5-acetoxy-4,5-dimethyl-2-oxo-3-hexenoyl]-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate | C31H38O13

Methyl (1β,8ξ,11β,12α,15β)-15-[(3E)-5-acetoxy-4,5-dimethyl-2-oxo-3-hexenoyl]-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate

  • Molecular FormulaC31H38O13
  • Average mass618.626 Da
  • Monoisotopic mass618.231262 Da
  • ChemSpider ID4945079

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(1β,8ξ,11β,12α,15β)-15-[(3E)-5-Acétoxy-4,5-diméthyl-2-oxo-3-hexenoyl]-1,11,12-trihydroxy-2,16-dioxo-13,20-époxypicras-3-én-21-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (1β,8ξ,11β,12α,15β)-15-[(3E)-5-acetoxy-4,5-dimethyl-2-oxo-3-hexenoyl]-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate [ACD/IUPAC Name]
Methyl-(1β,8ξ,11β,12α,15β)-15-[(3E)-5-acetoxy-4,5-dimethyl-2-oxo-3-hexenoyl]-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oat [German] [ACD/IUPAC Name]
Picras-3-en-21-oic acid, 15-[(3E)-5-(acetyloxy)-4,5-dimethyl-1,2-dioxo-3-hexen-1-yl]-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester, (1β,8ξ,11β,12α,15β)- [ACD/Index Name]
114586-21-9 [RN]
Bruceanol C
Methyl (2R,3S,6R,8S,12S,13S,14R,15R,16S,17R)-3-[(E)-5-acetyloxy-4,5-dimethyl-2-oxohex-3-enoyl]-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Picras-3-en-21-oic acid, 15-((4-(acetyloxy)-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))-
Picras-3-en-21-oicacid,15-[[(2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-,methyl ester, (1b,11b,12a,15b)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 815.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 135.0±6.0 kJ/mol
Flash Point: 261.7±27.8 °C
Index of Refraction: 1.598
Molar Refractivity: 146.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.57
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 3.06
ACD/KOC (pH 5.5): 72.49
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.46
Polar Surface Area: 200 Å2
Polarizability: 58.2±0.5 10-24cm3
Surface Tension: 65.4±5.0 dyne/cm
Molar Volume: 430.5±5.0 cm3

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