ChemSpider 2D Image | brusatol | C26H32O11

brusatol

  • Molecular FormulaC26H32O11
  • Average mass520.526 Da
  • Monoisotopic mass520.194458 Da
  • ChemSpider ID24687692

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(11β,12α,15β)-3,11,12-Trihydroxy-15-[(3-méthyl-2-butenoyl)oxy]-2,16-dioxo-13,20-époxypicras-3-én-21-oate de méthyle [French] [ACD/IUPAC Name]
14907-98-3 [RN]
brusatol
Methyl (11β,12α,15β)-3,11,12-trihydroxy-15-[(3-methyl-2-butenoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oate [ACD/IUPAC Name]
Methyl-(11β,12α,15β)-3,11,12-trihydroxy-15-[(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, 13,20-epoxy-3,11,12-trihydroxy-15-[(3-methyl-1-oxo-2-buten-1-yl)oxy]-2,16-dioxo-, methyl ester, (11β,12α,15β)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL450464/
Methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 724.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 120.8±6.0 kJ/mol
Flash Point: 242.2±26.4 °C
Index of Refraction: 1.610
Molar Refractivity: 123.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 10.03
ACD/KOC (pH 5.5): 181.23
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.66
ACD/KOC (pH 7.4): 174.53
Polar Surface Area: 166 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 66.6±5.0 dyne/cm
Molar Volume: 355.6±5.0 cm3

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