Eplerenone
methyl (1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
Molecular Identity
Eplerenone
methyl (1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
PubChem CID: 443872
Eplerenone is an epoxy steroid, a methyl ester, a gamma-lactone, an oxaspiro compound, an organic heteropentacyclic compound, a steroid acid ester and a 3-oxo-Delta(4) steroid. It has a role as an antihypertensive agent and an aldosterone antagonist. It derives from a hydride of a pregnane.
2D Structure
Properties
C24H30O6
Molecular Formula
414.50
Molecular Weight
g/mol
414.2042
Exact Mass
Da
1.4
XLogP
Drug-like (Lipinski: < 5)
82.2
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
6
H-Bond Acceptors
907
Complexity
SMILES
Canonical SMILES
SMILES: CC12CCC(=O)C=C1CC(C3C24C(O4)CC5(C3CCC56CCC(=O)O6)C)C(=O)OCIsomeric SMILES
SMILES: C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C)C(=O)OCSynonyms(20)
Eplerenone107724-20-9InspraSC-66110(+)-EplerenoneEplerenonaDTXSID2046094SC-6611O6995V82D0B9,11alpha-Epoxy-17-hydroxy-3-oxo-17alpha-pregn-4-ene-7alpha,21-dicarboxylic acid, gamma-lactone, methyl esterDTXCID0026094CHEBI:31547methyl (1'R,2R,2'S,9'R,10'R,11'S,15'S,17'R)-2',15'-dimethyl-5,5'-dioxo-18'-oxaspiro[oxolane-2,14'-pentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadecan]-6'-ene-9'-carboxylateSpiro(cyclopenta(7,8)phenanthro(4b,5-b)oxirene-7(3H),2'(3'H)-furan)-10-carboxylic acid, 2,4,4',4a,5',5a,6,6a,8,9,9a,9b,10,11-tetradecahydro-4a,6a-dimethyl-2,5'-dioxo-, methyl ester, (4aS,4bR,5aR,6aS,7 R,9aS,9bR,10R)-eplerenon
Data from PubChem (NCBI)
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