ChemSpider 2D Image | (7alpha,8xi,17beta)-7-{9-[(4,4,5,5,5-Pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17-diol | C32H47F5O3S

(7α,8ξ,17β)-7-{9-[(4,4,5,5,5-Pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17-diol

  • Molecular FormulaC32H47F5O3S
  • Average mass606.771 Da
  • Monoisotopic mass606.316589 Da
  • ChemSpider ID21475029

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(7α,8ξ,17β)-7-{9-[(4,4,5,5,5-Pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17-diol [ACD/IUPAC Name]
(7α,8ξ,17β)-7-{9-[(4,4,5,5,5-Pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triène-3,17-diol [French] [ACD/IUPAC Name]
(7α,8ξ,17β)-7-{9-[(4,4,5,5,5-Pentafluorpentyl)sulfinyl]nonyl}estra-1(10),2,4-trien-3,17-diol [German] [ACD/IUPAC Name]
Estra-1(10),2,4-triene-3,17-diol, 7-[9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl]-, (7α,8ξ,17β)- [ACD/Index Name]
"FASLODEX(ICI 182,780)"
(1S,9R,11S,14S,15S)-15-methyl-9-{9-[(4,4,5,5,5-pentafluoropentane)sulfinyl]nonyl}tetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,14-diol
[129453-61-8] [RN]
7a,17b-[9[(4,4,5,5,5-Pentafluoropentyl)sulfinyl]nonyl]estra-1,3,5(10)-triene-3,17-diol
7a,17b-[9-[(4,4,5,5,5-Pentafluoropentyl)sulfinyl]nonyl]estra-1,3,5(10)-triene-3,17-diol
7α-{9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17β-diol
More...

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

22X328QOC4 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Organofluoride; Drug; Antineoplastic Agent; Antineoplastic Agent, Hormonal; Metabolite; Synthetic Compound; Estrogen Antagonist Toxin, Toxin-Target Database T3D4757

    • Safety:

      Sold with the permission of AstraZeneca UK Ltd. Tocris Bioscience 1047

    • Bio Activity:

      A high affinity estrogen receptor antagonist (IC50 = 0.29 nM), devoid of any partial agonism both in vitro and in vivo. Also high affinity agonist at the membrane estrogen receptor GPER. Tocris Bioscience 1047
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB2501]
      Estrogen and Related Receptors Tocris Bioscience 1047
      Estrogen receptor (ER) antagonist (K<sub>i</sub> values are 1 and 3.6 nM at ER&alpha; and ER&beta; respectively). Shows no agonist activity and is devoid of estrogenic activity. Also a high affinity agonist at GPER (GPR30). Down-regulates the ER and impairs nuclear shuttling and dimerization of the receptor. Shows anticancer activity. Active <em> in vivo</em>. Hello Bio [HB2501]
      Estrogen receptor (ER) antagonist and high affinity GPER agonist Hello Bio [HB2501]
      Estrogen receptor antagonist Tocris Bioscience 1047
      Nuclear Receptors Tocris Bioscience 1047
      Receptors & Transporters/G protein coupled receptors/Estrogen (GPER / GPR30) Hello Bio [HB2501]
      Receptors & Transporters/Nuclear hormone/Estrogen and related/Non-selective Hello Bio [HB2501]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 674.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.1±3.0 kJ/mol
Flash Point: 361.9±31.5 °C
Index of Refraction: 1.522
Molar Refractivity: 154.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 7.92
ACD/LogD (pH 5.5): 7.56
ACD/BCF (pH 5.5): 325422.34
ACD/KOC (pH 5.5): 307171.88
ACD/LogD (pH 7.4): 7.55
ACD/BCF (pH 7.4): 325000.28
ACD/KOC (pH 7.4): 306773.50
Polar Surface Area: 77 Å2
Polarizability: 61.1±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 505.1±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement