ChemSpider 2D Image | (4R,9beta,16alpha,23E)-16,20,25-Trihydroxy-9,10,14-trimethyl-2-propoxy-4,9-cyclo-9,10-secocholesta-2,5,23-triene-1,11,22-trione | C33H48O7

(4R,9β,16α,23E)-16,20,25-Trihydroxy-9,10,14-trimethyl-2-propoxy-4,9-cyclo-9,10-secocholesta-2,5,23-triene-1,11,22-trione

  • Molecular FormulaC33H48O7
  • Average mass556.730 Da
  • Monoisotopic mass556.340027 Da
  • ChemSpider ID17276325

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4R,9β,16α,23E)-16,20,25-Trihydroxy-9,10,14-trimethyl-2-propoxy-4,9-cyclo-9,10-secocholesta-2,5,23-trien-1,11,22-trion [German] [ACD/IUPAC Name]
(4R,9β,16α,23E)-16,20,25-Trihydroxy-9,10,14-trimethyl-2-propoxy-4,9-cyclo-9,10-secocholesta-2,5,23-triene-1,11,22-trione [ACD/IUPAC Name]
(4R,9β,16α,23E)-16,20,25-Trihydroxy-9,10,14-triméthyl-2-propoxy-4,9-cyclo-9,10-sécocholesta-2,5,23-triène-1,11,22-trione [French] [ACD/IUPAC Name]
Estra-1,5-diene-3,11-dione, 17-[(1R,3E)-1,5-dihydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-16-hydroxy-4,4,9,14-tetramethyl-2-propoxy-, (9β,10α,16α,17β)- [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: 706.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.1±6.0 kJ/mol
Flash Point: 219.9±26.4 °C
Index of Refraction: 1.570
Molar Refractivity: 152.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 528.28
ACD/KOC (pH 5.5): 3094.80
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 528.28
ACD/KOC (pH 7.4): 3094.78
Polar Surface Area: 121 Å2
Polarizability: 60.5±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 465.2±5.0 cm3

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