ChemSpider 2D Image | (1S,2S,4S,5R,6R,9beta,16alpha)-1,2,16,20-Tetrahydroxy-9,10,14-trimethyl-11,22-dioxo-5,6-epoxy-4,9-cyclo-9,10-secocholestan-25-yl acetate | C32H50O9

(1S,2S,4S,5R,6R,9β,16α)-1,2,16,20-Tetrahydroxy-9,10,14-trimethyl-11,22-dioxo-5,6-epoxy-4,9-cyclo-9,10-secocholestan-25-yl acetate

  • Molecular FormulaC32H50O9
  • Average mass578.734 Da
  • Monoisotopic mass578.345459 Da
  • ChemSpider ID29417470

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1S,2S,4S,5R,6R,9β,16α)-1,2,16,20-Tetrahydroxy-9,10,14-trimethyl-11,22-dioxo-5,6-epoxy-4,9-cyclo-9,10-secocholestan-25-yl acetate [ACD/IUPAC Name]
(1S,2S,4S,5R,6R,9β,16α)-1,2,16,20-Tetrahydroxy-9,10,14-trimethyl-11,22-dioxo-5,6-epoxy-4,9-cyclo-9,10-secocholestan-25-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (1S,2S,4S,5R,6R,9β,16α)-1,2,16,20-tétrahydroxy-9,10,14-triméthyl-11,22-dioxo-5,6-époxy-4,9-cyclo-9,10-sécocholestan-25-yle [French] [ACD/IUPAC Name]
Estran-11-one, 17-[(1R)-5-(acetyloxy)-1-hydroxy-1,5-dimethyl-2-oxohexyl]-5,6-epoxy-2,3,16-trihydroxy-4,4,9,14-tetramethyl-, (2β,3α,5β,6β,9β,10α,16α,17β)- [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: 695.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 116.5±6.0 kJ/mol
Flash Point: 216.0±25.0 °C
Index of Refraction: 1.571
Molar Refractivity: 149.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.37
ACD/KOC (pH 5.5): 279.56
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.37
ACD/KOC (pH 7.4): 279.56
Polar Surface Area: 154 Å2
Polarizability: 59.4±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 456.0±5.0 cm3

Click to predict properties on the Chemicalize site


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