ChemSpider 2D Image | 3-{4-[(11beta,17beta)-3,17-Bis(tetrahydro-2H-pyran-2-yloxy)estra-1,3,5(10)-trien-11-yl]phenyl}-2-propyn-1-ol | C37H46O5

3-{4-[(11β,17β)-3,17-Bis(tetrahydro-2H-pyran-2-yloxy)estra-1,3,5(10)-trien-11-yl]phenyl}-2-propyn-1-ol

  • Molecular FormulaC37H46O5
  • Average mass570.758 Da
  • Monoisotopic mass570.334534 Da
  • ChemSpider ID8849941

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

2-Propyn-1-ol, 3-[4-[(11β,17β)-3,17-bis[(tetrahydro-2H-pyran-2-yl)oxy]estra-1,3,5(10)-trien-11-yl]phenyl]- [ACD/Index Name]
3-{4-[(11β,17β)-3,17-Bis(tetrahydro-2H-pyran-2-yloxy)estra-1,3,5(10)-trien-11-yl]phenyl}-2-propin-1-ol [German] [ACD/IUPAC Name]
3-{4-[(11β,17β)-3,17-Bis(tetrahydro-2H-pyran-2-yloxy)estra-1,3,5(10)-trien-11-yl]phenyl}-2-propyn-1-ol [ACD/IUPAC Name]
3-{4-[(11β,17β)-3,17-Bis(tétrahydro-2H-pyran-2-yloxy)estra-1,3,5(10)-trién-11-yl]phényl}-2-propyn-1-ol [French] [ACD/IUPAC 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: 701.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.8±3.0 kJ/mol
Flash Point: 378.1±32.9 °C
Index of Refraction: 1.613
Molar Refractivity: 163.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 7.35
ACD/LogD (pH 5.5): 6.58
ACD/BCF (pH 5.5): 58957.34
ACD/KOC (pH 5.5): 90434.09
ACD/LogD (pH 7.4): 6.58
ACD/BCF (pH 7.4): 58957.21
ACD/KOC (pH 7.4): 90433.90
Polar Surface Area: 57 Å2
Polarizability: 64.8±0.5 10-24cm3
Surface Tension: 56.0±5.0 dyne/cm
Molar Volume: 469.4±5.0 cm3

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