ChemSpider 2D Image | (4R,9beta,16alpha,23E)-16,20,25-Trihydroxy-2-methoxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5,23-triene-1,11,22-trione | C31H44O7

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

  • Molecular FormulaC31H44O7
  • Average mass528.677 Da
  • Monoisotopic mass528.308716 Da
  • ChemSpider ID17276322

  • 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-2-methoxy-9,10,14-trimethyl-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-2-methoxy-9,10,14-trimethyl-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-2-méthoxy-9,10,14-triméthyl-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-2-methoxy-4,4,9,14-tetramethyl-, (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: 689.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.6±6.0 kJ/mol
Flash Point: 218.6±25.0 °C
Index of Refraction: 1.576
Molar Refractivity: 143.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 163.60
ACD/KOC (pH 5.5): 1337.30
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 163.60
ACD/KOC (pH 7.4): 1337.29
Polar Surface Area: 121 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 433.0±5.0 cm3

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