ChemSpider 2D Image | (8alpha,9beta,10alpha,13alpha,14beta,17alpha)-17,20,21-Trihydroxy(2,4,6,6,9,12,12-~2~H_7_)pregna-1,4-diene-3,11-dione | C21H21D7O5

(8α,9β,10α,13α,14β,17α)-17,20,21-Trihydroxy(2,4,6,6,9,12,12-2H7)pregna-1,4-diene-3,11-dione

  • Molecular FormulaC21H21D7O5
  • Average mass367.487 Da
  • Monoisotopic mass367.237610 Da
  • ChemSpider ID111312586

  • defined stereocentres - 6 of 7 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(8α,9β,10α,13α,14β,17α)-17,20,21-Trihydroxy(2,4,6,6,9,12,12-2H7)pregna-1,4-dien-3,11-dion [German] [ACD/IUPAC Name]
(8α,9β,10α,13α,14β,17α)-17,20,21-Trihydroxy(2,4,6,6,9,12,12-2H7)pregna-1,4-diene-3,11-dione [ACD/IUPAC Name]
(8α,9β,10α,13α,14β,17α)-17,20,21-Trihydroxy(2,4,6,6,9,12,12-2H7)prégna-1,4-diène-3,11-dione [French] [ACD/IUPAC Name]
Pregna-1,4-diene-3,11-dione-2,4,6,6,9,12,12-d7, 17,20,21-trihydroxy-, (8α,9β,10α,13α,14β,17α)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 594.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.7±6.0 kJ/mol
Flash Point: 327.3±26.6 °C
Index of Refraction: 1.612
Molar Refractivity: 95.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 2.98
ACD/KOC (pH 5.5): 76.11
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 2.98
ACD/KOC (pH 7.4): 76.11
Polar Surface Area: 95 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 60.7±5.0 dyne/cm
Molar Volume: 274.7±5.0 cm3

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