Fulvestrant

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Systematic / IUPAC Name: (7α,17β)-7-{9-[(4,4,5,5,5-Pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17-diol

ID: Reference3196

Other Names: ICI182780;
(7R,13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol ;
(7R,8R,9S,13S,14S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol ;
(7R,8R,9S,13S,14S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pentane-1-sulfinyl)-nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;
(7R,8S,9S,13S,14S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl) nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ; more

Formula: C32H47F5O3S

Class: Therapeutics/Prescription Drugs Sports Doping Drugs

Spectral Data

Fulvestrant mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 2
No. of Spectra 347
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 10/28/2015 11:09:58 AM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
InChI Key VWUXBMIQPBEWFH-WCCTWKNTSA-N
Canonical SMILES CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F
CAS 129453618
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Other Names ICI182780;
(7R,13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol ;
(7R,8R,9S,13S,14S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol ;
(7R,8R,9S,13S,14S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pentane-1-sulfinyl)-nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;
(7R,8S,9S,13S,14S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl) nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;
7α-{9-[(4,4,5,5,5-Pentafluoropentyl)sulfinyl]nonyl}estra-1,3,5(10)-triene-3,17β-diol ;
Estra-1,3,5(10)-triene-3,17-diol, 7-{9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}-, (7α,17β)-

In Other Databases

ChemIDPlus 129453618
KEGG D01161
PubChem 104741
Wikipedia Fulvestrant
ChemSpider 94553