Fulvestrant
(7R,8R,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
Molecular Identity
Fulvestrant
(7R,8R,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
PubChem CID: 104741
Fulvestrant is a 3-hydroxy steroid that is 17beta-estradiol in which the 7alpha hydrogen has been replaced by a nonyl group in which one of the hydrogens of the terminal methyl has been replaced by a (4,4,5,5,5-pentafluoropentyl)sulfinyl group.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. It has a role as an antineoplastic agent, an estrogen receptor antagonist and an estrogen antagonist. It is a sulfoxide, a 17beta-hydroxy steroid, a 3-hydroxy steroid and an organofluorine compound. It derives from a hydride of an estrane.
2D Structure
Properties
C32H47F5O3S
Molecular Formula
606.80
Molecular Weight
g/mol
606.3166
Exact Mass
Da
9.2
XLogP
Above Lipinski threshold
76.7
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
9
H-Bond Acceptors
854
Complexity
SMILES
Canonical SMILES
SMILES: CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)FIsomeric SMILES
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)FSynonyms(20)
Fulvestrant129453-61-8FaslodexICI 182,780Ici 182780ICI-182780ZD-9238DTXSID4022369(7R,8R,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-diolfulvestrantumZD9238ICI182780Faslodex(ICI 182,780)22X328QOC4NSC-759879
Data from PubChem (NCBI)
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