Fluticasone
S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
Molecular Identity
Fluticasone
S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
PubChem CID: 5311101
Fluticasone is a trifluorinated corticosteroid used in the form of its propionate ester for treatment of allergic rhinitis. It has a role as an anti-asthmatic drug and an anti-allergic agent. It is a 17alpha-hydroxy steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a fluorinated steroid, a corticosteroid and a thioester. It derives from a hydride of an androstane.
2D Structure
Properties
C22H27F3O4S
Molecular Formula
444.50
Molecular Weight
g/mol
444.1582
Exact Mass
Da
3.2
XLogP
Drug-like (Lipinski: < 5)
99.9
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
8
H-Bond Acceptors
861
Complexity
SMILES
Canonical SMILES
SMILES: CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)SCF)O)C)O)F)C)FIsomeric SMILES
SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)O)C)O)F)C)FSynonyms(20)
fluticasone90566-53-3FluticasonaFluticasonumFluticapsOptinoseCUT2W21N7UOpn-375CHEBI:5134DTXSID0044022S-(fluoromethyl) (6alpha,11beta,16alpha,17alpha)-6,9-difluoro-11,17-dihydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carbothioateHFA, FloventPropionate, FluticasoneRefChem:55221DTXCID60820064
Data from PubChem (NCBI)
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