ChemSpider 2D Image | (5alpha,6beta,17alpha,22R)-5,6,14,17,20-Pentahydroxy-22,26-epoxyergosta-2,24-diene-1,26-dione | C28H40O8

(5α,6β,17α,22R)-5,6,14,17,20-Pentahydroxy-22,26-epoxyergosta-2,24-diene-1,26-dione

  • Molecular FormulaC28H40O8
  • Average mass504.612 Da
  • Monoisotopic mass504.272308 Da
  • ChemSpider ID9224574

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(5α,6β,17α,22R)-5,6,14,17,20-Pentahydroxy-22,26-epoxyergosta-2,24-dien-1,26-dion [German] [ACD/IUPAC Name]
(5α,6β,17α,22R)-5,6,14,17,20-Pentahydroxy-22,26-epoxyergosta-2,24-diene-1,26-dione [ACD/IUPAC Name]
(5α,6β,17α,22R)-5,6,14,17,20-Pentahydroxy-22,26-époxyergosta-2,24-diène-1,26-dione [French] [ACD/IUPAC Name]
Ergosta-2,24-diene-1,26-dione, 22,26-epoxy-5,6,14,17,20-pentahydroxy-, (5α,6β,17α,22R)- [ACD/Index Name]
(2R)-2-[(1S)-1-hydroxy-1-[(5R,6R,8R,9S,10R,13S,14R,17S)-5,6,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
63139-16-2 [RN]
Withanolide S

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

Density: 1.4±0.1 g/cm3
Boiling Point: 702.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.5±6.0 kJ/mol
Flash Point: 230.5±26.4 °C
Index of Refraction: 1.627
Molar Refractivity: 129.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 3.44
ACD/KOC (pH 5.5): 84.26
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.44
ACD/KOC (pH 7.4): 84.26
Polar Surface Area: 145 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 69.4±3.0 dyne/cm
Molar Volume: 366.4±3.0 cm3

Click to predict properties on the Chemicalize site


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