ChemSpider 2D Image | (2beta,3beta,5beta,22R,23R,24S,25S)-2,3,14,20,22-pentahydroxy-23,26-epoxyergost-7-en-6-one | C28H44O7

(2β,3β,5β,22R,23R,24S,25S)-2,3,14,20,22-pentahydroxy-23,26-epoxyergost-7-en-6-one

  • Molecular FormulaC28H44O7
  • Average mass492.645 Da
  • Monoisotopic mass492.308716 Da
  • ChemSpider ID23316740
  • defined stereocentres - 13 of 13 defined stereocentres


More details:






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

(2S,3R,5R,9R,10R,13R,14S,17S)-17-{(1R,2R)-1-[(2R,3S,4S)-3,4-Dimethyltetrahydro-2-furanyl]-1,2-dihydroxy-2-propanyl}-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro- 6H-cyclopenta[a]phenanthren-6-on [German] [ACD/IUPAC Name]
(2S,3R,5R,9R,10R,13R,14S,17S)-17-{(1R,2R)-1-[(2R,3S,4S)-3,4-Dimethyltetrahydro-2-furanyl]-1,2-dihydroxy-2-propanyl}-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro- 6H-cyclopenta[a]phenanthren-6-one [ACD/IUPAC Name]
(2S,3R,5R,9R,10R,13R,14S,17S)-17-{(1R,2R)-1-[(2R,3S,4S)-3,4-Diméthyltétrahydro-2-furanyl]-1,2-dihydroxy-2-propanyl}-2,3,14-trihydroxy-10,13-diméthyl-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tétradécahydro- 6H-cyclopenta[a]phénanthrén-6-one [French] [ACD/IUPAC Name]
(2β,3β,5β,22R,23R,24S,25S)-2,3,14,20,22-pentahydroxy-23,26-epoxyergost-7-en-6-one
Ergost-7-en-6-one, 23,26-epoxy-2,3,14,20,22-pentahydroxy-, (2β,3β,5β,22R,23R,24S,25S)- [ACD/Index Name]
Polyporoid B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 676.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.6±6.0 kJ/mol
Flash Point: 220.2±25.0 °C
Index of Refraction: 1.598
Molar Refractivity: 130.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.33
ACD/KOC (pH 5.5): 115.34
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.33
ACD/KOC (pH 7.4): 115.34
Polar Surface Area: 127 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 382.7±5.0 cm3

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