ChemSpider 2D Image | withangulatin A | C30H38O8

withangulatin A

  • Molecular FormulaC30H38O8
  • Average mass526.618 Da
  • Monoisotopic mass526.256653 Da
  • ChemSpider ID130203
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(4β,5β,6β,15α,22R)-4,14-Dihydroxy-1,26-dioxo-5,6:22,26-diepoxyergosta-2,16,24-trien-15-yl acetate [ACD/IUPAC Name]
(4β,5β,6β,15α,22R)-4,14-Dihydroxy-1,26-dioxo-5,6:22,26-diepoxyergosta-2,16,24-trien-15-yl-acetat [German] [ACD/IUPAC Name]
120824-03-5 [RN]
Acétate de (4β,5β,6β,15α,22R)-4,14-dihydroxy-1,26-dioxo-5,6:22,26-diépoxyergosta-2,16,24-trién-15-yle [French] [ACD/IUPAC Name]
Ergosta-2,16,24-triene-1,26-dione, 15-(acetyloxy)-5,6:22,26-diepoxy-4,14-dihydroxy-, (4β,5β,6β,15α,22R)- [ACD/Index Name]
withangulatin A
[(1S,2R,6S,7R,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,12-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate
Ergosta-2,16,24-trien-26-oic acid, 15-(acetyloxy)-5,6-epoxy-4,14,22-trihydroxy-1-oxo-, δ-lactone, (4β,5α,6β,15α,22R)-
Ergosta-2,16,24-trien-26-oicacid, 15-(acetyloxy)-5,6-epoxy-4,14,22-trihydroxy-1-oxo-, d-lactone, (4b,5a,6b,15a,22R)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 699.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.0±6.0 kJ/mol
Flash Point: 227.7±25.0 °C
Index of Refraction: 1.606
Molar Refractivity: 136.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.82
ACD/KOC (pH 5.5): 414.19
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.82
ACD/KOC (pH 7.4): 414.19
Polar Surface Area: 123 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 394.9±5.0 cm3

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