ChemSpider 2D Image | (16alpha,17beta)-(1,2-~2~H_2_)Estra-1,3,5(10)-triene-3,16,17-(3-~2~H)triol | C18H21D3O3

(16α,17β)-(1,2-2H2)Estra-1,3,5(10)-triene-3,16,17-(3-2H)triol

  • Molecular FormulaC18H21D3O3
  • Average mass291.400 Da
  • Monoisotopic mass291.191376 Da
  • ChemSpider ID114826562

  • defined stereocentres - 6 of 6 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(16α,17β)-(1,2-2H2)Estra-1,3,5(10)-trien-3,16,17-(3-2H)triol [German] [ACD/IUPAC Name]
(16α,17β)-(1,2-2H2)Estra-1,3,5(10)-triene-3,16,17-(3-2H)triol [ACD/IUPAC Name]
(16α,17β)-(1,2-2H2)Estra-1,3,5(10)-triène-3,16,17-(3-2H)triol [French] [ACD/IUPAC Name]
(1R,2R,3aS,3bR,9bS,11aS)-11a-methyl-7-[(²H)oxy](8,9-²H?)-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,2-diol
79037-36-8 [RN]
Estra-1,3,5(10)-triene-1,2-d2-3,16,17-triol-d, (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: 469.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 220.8±23.3 °C
Index of Refraction: 1.624
Molar Refractivity: 81.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.41
ACD/KOC (pH 5.5): 708.93
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.32
ACD/KOC (pH 7.4): 707.97
Polar Surface Area: 61 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 229.6±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement