ChemSpider 2D Image | (8beta,9beta,13alpha,14beta)-4,9-Cyclo-9,10-secopregna-1(10),2,4-trien-20-yne-1,17-diol | C21H26O2

(8β,9β,13α,14β)-4,9-Cyclo-9,10-secopregna-1(10),2,4-trien-20-yne-1,17-diol

  • Molecular FormulaC21H26O2
  • Average mass310.430 Da
  • Monoisotopic mass310.193268 Da
  • ChemSpider ID111309954

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(8β,9β,13α,14β)-4,9-Cyclo-9,10-secopregna-1(10),2,4-trien-20-in-1,17-diol [German] [ACD/IUPAC Name]
(8β,9β,13α,14β)-4,9-Cyclo-9,10-secopregna-1(10),2,4-trien-20-yne-1,17-diol [ACD/IUPAC Name]
(8β,9β,13α,14β)-4,9-Cyclo-9,10-sécoprégna-1(10),2,4-trién-20-yne-1,17-diol [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-triene-3,17-diol, 17-ethynyl-4-methyl-, (8α,9β,13α,14β,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: 465.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 212.2±23.3 °C
Index of Refraction: 1.616
Molar Refractivity: 90.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 956.42
ACD/KOC (pH 5.5): 4733.12
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 955.84
ACD/KOC (pH 7.4): 4730.26
Polar Surface Area: 40 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 260.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement