ChemSpider 2D Image | (1beta,11beta,12alpha,13beta,15beta)-1,11,12-Trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-15-yl (2S)-2-acetoxy-2-methylbutanoate | C27H36O11

(1β,11β,12α,13β,15β)-1,11,12-Trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-15-yl (2S)-2-acetoxy-2-methylbutanoate

  • Molecular FormulaC27H36O11
  • Average mass536.568 Da
  • Monoisotopic mass536.225769 Da
  • ChemSpider ID23338905

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1β,11β,12α,13β,15β)-1,11,12-Trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-15-yl (2S)-2-acetoxy-2-methylbutanoate [ACD/IUPAC Name]
(1β,11β,12α,13β,15β)-1,11,12-Trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-15-yl-(2S)-2-acetoxy-2-methylbutanoat [German] [ACD/IUPAC Name]
(2S)-2-Acétoxy-2-méthylbutanoate de (1β,11β,12α,13β,15β)-1,11,12-trihydroxy-2,16-dioxo-13,20-époxypicras-3-én-15-yle [French] [ACD/IUPAC Name]
(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl (2S)-2-(acetyloxy)-2-methylbutanoate
(1β,11β,12α,13β,15β)-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-15-yl (2S)-2-(acetyloxy)-2-methylbutanoate
butanoic acid, 2-(acetyloxy)-2-methyl-, (1β,11β,12α,13β,15β)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxopicras-3-en-15-yl ester, (2S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL444177/
quassimarin

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

Density: 1.4±0.1 g/cm3
Boiling Point: 727.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.4±6.0 kJ/mol
Flash Point: 240.1±26.4 °C
Index of Refraction: 1.592
Molar Refractivity: 128.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.32
ACD/KOC (pH 5.5): 99.22
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.32
ACD/KOC (pH 7.4): 99.22
Polar Surface Area: 166 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 63.1±5.0 dyne/cm
Molar Volume: 379.7±5.0 cm3

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