ChemSpider 2D Image | (2S,4S,9alpha,16beta,17alpha)-2,16,20,25-Tetrahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholest-5-ene-1,11,22-trione | C30H46O7

(2S,4S,9α,16β,17α)-2,16,20,25-Tetrahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholest-5-ene-1,11,22-trione

  • Molecular FormulaC30H46O7
  • Average mass518.682 Da
  • Monoisotopic mass518.324341 Da
  • ChemSpider ID62405849

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2S,4S,9α,16β,17α)-2,16,20,25-Tetrahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholest-5-en-1,11,22-trion [German] [ACD/IUPAC Name]
(2S,4S,9α,16β,17α)-2,16,20,25-Tetrahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholest-5-ene-1,11,22-trione [ACD/IUPAC Name]
(2S,4S,9α,16β,17α)-2,16,20,25-Tétrahydroxy-9,10,14-triméthyl-4,9-cyclo-9,10-sécocholest-5-ène-1,11,22-trione [French] [ACD/IUPAC Name]
(2S,4S,9β,16α,17α)-2,16,20,25-Tetrahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholest-5-en-1,11,22-trion [German] [ACD/IUPAC Name]
(2S,4S,9β,16α,17α)-2,16,20,25-Tetrahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholest-5-ene-1,11,22-trione [ACD/IUPAC Name]
(2S,4S,9β,16α,17α)-2,16,20,25-Tétrahydroxy-9,10,14-triméthyl-4,9-cyclo-9,10-sécocholest-5-ène-1,11,22-trione [French] [ACD/IUPAC Name]
Estr-5-ene-3,11-dione, 17-[(1R)-1,5-dihydroxy-1,5-dimethyl-2-oxohexyl]-2,16-dihydroxy-4,4,9,14-tetramethyl-, (2α,9β,10α,13α,14β,16α,17β)- [ACD/Index Name]
Estr-5-ene-3,11-dione, 17-[(1R)-1,5-dihydroxy-1,5-dimethyl-2-oxohexyl]-2,16-dihydroxy-4,4,9,14-tetramethyl-, (2β,9β,16α,17α)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 682.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.5±6.0 kJ/mol
Flash Point: 380.6±28.0 °C
Index of Refraction: 1.572
Molar Refractivity: 138.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.15
ACD/KOC (pH 5.5): 398.58
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.15
ACD/KOC (pH 7.4): 398.58
Polar Surface Area: 132 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 422.3±5.0 cm3

Click to predict properties on the Chemicalize site


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