ChemSpider 2D Image | (1beta,11alpha,12alpha,15beta)-1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-15-yl (3S)-3-ethyl-3-hydroxy-4-methylpentanoate | C28H40O10

(1β,11α,12α,15β)-1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-15-yl (3S)-3-ethyl-3-hydroxy-4-methylpentanoate

  • Molecular FormulaC28H40O10
  • Average mass536.611 Da
  • Monoisotopic mass536.262146 Da
  • ChemSpider ID341657

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1β,11α,12α,15β)-1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-15-yl (3S)-3-ethyl-3-hydroxy-4-methylpentanoate [ACD/IUPAC Name]
(1β,11α,12α,15β)-1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-15-yl-(3S)-3-ethyl-3-hydroxy-4-methylpentanoat [German] [ACD/IUPAC Name]
(3S)-3-Éthyl-3-hydroxy-4-méthylpentanoate de (1β,11α,12α,15β)-1,11,12-trihydroxy-2,16-dioxo-11,20-époxypicras-3-én-15-yle [French] [ACD/IUPAC Name]
Pentanoic acid, 3-ethyl-3-hydroxy-4-methyl-, (1β,11α,12α,15β)-11,20-epoxy-1,11,12-trihydroxy-2,16-dioxopicras-3-en-15-yl ester, (3S)- [ACD/Index Name]
(-)-Peninsularinone
160791-11-7 [RN]
NSC-676836
Peninsularinone
Picras-3-ene-2,16-dione, 11,20-epoxy-15-[[(3S)-3-ethyl- 3-hydroxy-4-methyl-1-oxopentyl]oxy]-1,11,12-trihydroxy-, (1β,11β,12α,15β)-

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

NCI60_027283 [DBID]
NSC676836 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 745.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 124.0±6.0 kJ/mol
Flash Point: 244.0±26.4 °C
Index of Refraction: 1.594
Molar Refractivity: 132.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.13
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 2.21
ACD/KOC (pH 5.5): 61.39
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.21
ACD/KOC (pH 7.4): 61.39
Polar Surface Area: 160 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 62.6±5.0 dyne/cm
Molar Volume: 390.9±5.0 cm3

Click to predict properties on the Chemicalize site


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