ChemSpider 2D Image | (1alpha,3beta,22R)-1,3,27-Trihydroxy-22,26-epoxyergosta-5,24-dien-26-one | C28H42O5

(1α,3β,22R)-1,3,27-Trihydroxy-22,26-epoxyergosta-5,24-dien-26-one

  • Molecular FormulaC28H42O5
  • Average mass458.630 Da
  • Monoisotopic mass458.303223 Da
  • ChemSpider ID34237179
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(1α,3β,22R)-1,3,27-Trihydroxy-22,26-epoxyergosta-5,24-dien-26-on [German] [ACD/IUPAC Name]
(1α,3β,22R)-1,3,27-Trihydroxy-22,26-epoxyergosta-5,24-dien-26-one [ACD/IUPAC Name]
(1α,3β,22R)-1,3,27-Trihydroxy-22,26-époxyergosta-5,24-dién-26-one [French] [ACD/IUPAC Name]
98569-64-3 [RN]
Ergosta-5,24-dien-26-oic acid, 1,3,22,27-tetrahydroxy-, δ-lactone, (1α,3β,22R)-
Ergosta-5,24-dien-26-one, 22,26-epoxy-1,3,27-trihydroxy-, (1α,3β,22R)- [ACD/Index Name]
(2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
Pubesenolide
sominone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 650.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.8±6.0 kJ/mol
Flash Point: 213.4±25.0 °C
Index of Refraction: 1.583
Molar Refractivity: 126.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 856.32
ACD/KOC (pH 5.5): 4373.01
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 856.32
ACD/KOC (pH 7.4): 4373.01
Polar Surface Area: 87 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 379.8±5.0 cm3

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