ChemSpider 2D Image | (3beta,5beta,8alpha,9beta,10alpha,13alpha,14beta,17alpha,20R,22S,23S)-3,22,23-Trihydroxy(26,26,26,27,27,27-~2~H_6_)ergostan-6-one | C28H42D6O4

(3β,5β,8α,9β,10α,13α,14β,17α,20R,22S,23S)-3,22,23-Trihydroxy(26,26,26,27,27,27-2H6)ergostan-6-one

  • Molecular FormulaC28H42D6O4
  • Average mass454.715 Da
  • Monoisotopic mass454.392914 Da
  • ChemSpider ID111313890

  • defined stereocentres - 12 of 12 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(3β,5β,8α,9β,10α,13α,14β,17α,20R,22S,23S)-3,22,23-Trihydroxy(26,26,26,27,27,27-2H6)ergostan-6-on [German] [ACD/IUPAC Name]
(3β,5β,8α,9β,10α,13α,14β,17α,20R,22S,23S)-3,22,23-Trihydroxy(26,26,26,27,27,27-2H6)ergostan-6-one [ACD/IUPAC Name]
(3β,5β,8α,9β,10α,13α,14β,17α,20R,22S,23S)-3,22,23-Trihydroxy(26,26,26,27,27,27-2H6)ergostan-6-one [French] [ACD/IUPAC Name]
Ergostan-6-one-26,26,26,27,27,27-d6, 3,22,23-trihydroxy-, (3β,5β,8α,9β,10α,13α,14β,17α,20R,22S,23S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 581.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.9±6.0 kJ/mol
Flash Point: 319.7±21.1 °C
Index of Refraction: 1.529
Molar Refractivity: 128.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 599.72
ACD/KOC (pH 5.5): 3388.90
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 599.72
ACD/KOC (pH 7.4): 3388.90
Polar Surface Area: 78 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 415.3±3.0 cm3

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