Molecular Identity
Exemestane
(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID: 60198
Exemestane is a 17-oxo steroid that is androsta-1,4-diene-3,17-dione in which the hydrogens at position 6 are replaced by a double bond to a methylene group. A selective inhibitor of the aromatase (oestrogen synthase) system, it is used in the treatment of advanced breast cancer. It has a role as an antineoplastic agent, a xenobiotic, an EC 1.14.14.14 (aromatase) inhibitor and an environmental contaminant. It is a 17-oxo steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a hydride of an androstane.
2D Structure
Properties
C20H24O2
Molecular Formula
296.40
Molecular Weight
g/mol
296.1776
Exact Mass
Da
3.1
XLogP
Drug-like (Lipinski: < 5)
34.1
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
2
H-Bond Acceptors
653
Complexity
SMILES
Canonical SMILES
SMILES: CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34CIsomeric SMILES
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)C=C[C@]34CSynonyms(20)
EXEMESTANE107868-30-4Aromasin6-Methyleneandrosta-1,4-diene-3,17-dioneExemestanoFCE-24304ExemestanumAndrosta-1,4-diene-3,17-dione, 6-methylene-DTXSID5023037FCE24304PNU-155971NY22HMQ4BXNSC713563(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dioneNSC-758907
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Exemestane
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