chempirical

δ9,11-Eplerenone

C24H30O5CAS 95716-70-4398.50 g/mol

Open in Covalent MOL file
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AlkeneEsterKetoneLactone

Properties

Molecular formula
C24H30O5
Molar mass
398.50 g/mol
Exact mass
398.2093 Da
logP
3.91Crippen estimate
Polar surface area
69.7 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
1
Stereocentres
R, S, S, S, R, Rin SMILES atom order

Identifiers

CAS number
95716-70-4
SMILES
COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)C2=CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21
InChIKey
GWEKWJOSBYDYDP-DPOGTSLVSA-N
InChI
InChI=1S/C24H30O5/c1-22-8-4-15(25)12-14(22)13-16(21(27)28-3)20-17(22)5-9-23(2)18(20)6-10-24(23)11-7-19(26)29-24/h5,12,16,18,20H,4,6-11,13H2,1-3H3/t16-,18+,20-,22+,23+,24-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • Pregna-4,9(11)-diene-7,21-dicarboxylic acid, 17-hydroxy-3-oxo-, γ-lactone, 7-methyl ester, (7α,17α)-
  • Pregna-4,9(11)-diene-7,21-dicarboxylic acid, 17-hydroxy-3-oxo-, γ-lactone, methyl ester, (7α,17α)-
  • 7α-(Methoxycarbonyl)-9(11)δ-canrenone

Work with δ9,11-Eplerenone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

11α-Hydroxymexrenone192704-56-658 % similar 9-Dehydromethyltestosterone1039-17-445 % similar Spironolactone52-01-744 % similar Canrenone976-71-642 % similar 11α-Hydroxycanrenone192569-17-839 % similar Methyl (17β)-3-oxoandrost-4-ene-17-carboxylate2681-55-235 % similar Drospirenone67392-87-434 % similar L-Glutamic acid 5-tert-butyl methyl ester hydrochloride6234-01-132 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Beraprost88430-50-6

Elsewhere

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