ChemSpider 2D Image | (1beta,11beta,12alpha,15beta)-1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-15-yl 3-hydroxy-3-isobutyl-5-methylhexanoate | C31H46O10

(1β,11β,12α,15β)-1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-15-yl 3-hydroxy-3-isobutyl-5-methylhexanoate

  • Molecular FormulaC31H46O10
  • Average mass578.691 Da
  • Monoisotopic mass578.309082 Da
  • ChemSpider ID8546410

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1β,11β,12α,15β)-1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-15-yl 3-hydroxy-3-isobutyl-5-methylhexanoate [ACD/IUPAC Name]
(1β,11β,12α,15β)-1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-15-yl-3-hydroxy-3-isobutyl-5-methylhexanoat [German] [ACD/IUPAC Name]
3-Hydroxy-3-isobutyl-5-méthylhexanoate de (1β,11β,12α,15β)-1,11,12-trihydroxy-2,16-dioxo-11,20-époxypicras-3-én-15-yle [French] [ACD/IUPAC Name]
Hexanoic acid, 3-hydroxy-5-methyl-3-(2-methylpropyl)-, (1β,11β,12α,15β)-11,20-epoxy-1,11,12-trihydroxy-2,16-dioxopicras-3-en-15-yl ester [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463295/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 759.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 126.2±6.0 kJ/mol
Flash Point: 241.6±26.4 °C
Index of Refraction: 1.581
Molar Refractivity: 146.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.60
ACD/KOC (pH 5.5): 292.80
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.59
ACD/KOC (pH 7.4): 292.77
Polar Surface Area: 160 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 439.7±5.0 cm3

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