ChemSpider 2D Image | Fulvestrant | C32H47F5O3S


  • Molecular FormulaC32H47F5O3S
  • Average mass606.771 Da
  • Monoisotopic mass606.316589 Da
  • ChemSpider ID94553
  • defined stereocentres - 6 of 7 defined stereocentres

More details:

Featured data source

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

(17β)-7-{9-[(4,4,5,5,5-Pentafluoropentyl)sulfinyl]nonyl}estra-1,3,5(10)-triene-3,17-diol [ACD/IUPAC Name]
(17β)-7-{9-[(4,4,5,5,5-Pentafluoropentyl)sulfinyl]nonyl}estra-1,3,5(10)-triène-3,17-diol [French] [ACD/IUPAC Name]
(17β)-7-{9-[(4,4,5,5,5-Pentafluorpentyl)sulfinyl]nonyl}estra-1,3,5(10)-trien-3,17-diol [German] [ACD/IUPAC Name]
(7R,8R,9S,13S,14S,17S)-13-méthyl-7-{9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}-7,8,9,11,12,13,14,15,16,17-décahydro-6H-cyclopenta[a]phénanthrène-3,17-diol [French]
(7α,17β)-7-{9-[(4,4,5,5,5-Pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17-diol [ACD/IUPAC Name]
(7α,17β)-7-{9-[(4,4,5,5,5-Pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triène-3,17-diol [French] [ACD/IUPAC Name]

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

22X328QOC4 [DBID]
ZD 182780 [DBID]
ZM 182780 [DBID]
D01161 [DBID]
ICI 182780 [DBID]
ICI-182780 [DBID]
nchembio.76-comp5 [DBID]
nchembio775-comp4 [DBID]
ZD-182780 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      L02BA03 Wikidata Q5508491
    • Target Organs:

      Estrogen/Progestogen Receptor antagonist TargetMol T2146
    • Chemical Class:

      A 3-hydroxy steroid that is 17<stereo>beta</stereo>-estradiol in which the 7<stereo>alpha</stereo> hydrogen has been replaced by a nonyl group in which one of the hydrogens of the terminal methyl has been replaced by a (4,4,5,5,5-pentafluoropentyl)sulfinyl group. An estrogen receptor antagonist, it is used in the treatment of breast cancer. ChEBI CHEBI:31638
    • Bio Activity:

      Endocrinology/ Hormones TargetMol T2146
      Estrogen Receptor/ERR MedChem Express HY-13636
      Estrogen/progestogen Receptor TargetMol T2146
      Fulvestrant(ZM 182780; ICI 182780 ) is a representative pure antiestrogen and a Selective Estrogen Receptor Down-regulator (SERD).; IC50 Value: 94 uM; Target: Estrogen Receptor; In contrast to the Sel ective Estrogen Receptor Modulators (SERMs) such as 4-hydroxytamoxifen that bind to estrogen receptor ? (ER?) as antagonists or partial agonists, fulvestrant causes proteasomal degradation of ER? prot ein, shutting down the estrogen signaling to induce proliferation arrest and apoptosis of estrogen-dependent breast cancer cells[1]. MedChem Express HY-13636
      Others MedChem Express HY-13636

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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

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