ChemSpider 2D Image | (4beta,5beta,6beta,22R)-4-Hydroxy-1,26-dioxo-5,6:22,26-diepoxyergosta-2,24-dien-27-yl acetate | C30H40O7

(4β,5β,6β,22R)-4-Hydroxy-1,26-dioxo-5,6:22,26-diepoxyergosta-2,24-dien-27-yl acetate

  • Molecular FormulaC30H40O7
  • Average mass512.634 Da
  • Monoisotopic mass512.277405 Da
  • ChemSpider ID28530871

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(4β,5β,6β,22R)-4-Hydroxy-1,26-dioxo-5,6:22,26-diepoxyergosta-2,24-dien-27-yl acetate [ACD/IUPAC Name]
(4β,5β,6β,22R)-4-Hydroxy-1,26-dioxo-5,6:22,26-diepoxyergosta-2,24-dien-27-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (4β,5β,6β,22R)-4-hydroxy-1,26-dioxo-5,6:22,26-diépoxyergosta-2,24-dién-27-yle [French] [ACD/IUPAC Name]
Ergosta-2,24-diene-1,26-dione, 27-(acetyloxy)-5,6:22,26-diepoxy-4-hydroxy-, (4β,5β,6β,22R)- [ACD/Index Name]
[(2R)-2-[(1S)-1-[(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
1214886-35-7 [RN]
27-O-acetyl-withaferin A
27-O-Acetylwithaferin A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 679.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.0±6.0 kJ/mol
Flash Point: 220.5±25.0 °C
Index of Refraction: 1.582
Molar Refractivity: 135.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 590.44
ACD/KOC (pH 5.5): 3351.29
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 590.44
ACD/KOC (pH 7.4): 3351.29
Polar Surface Area: 102 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 404.7±5.0 cm3

Click to predict properties on the Chemicalize site


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