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Molecule
(+)-Eplerenone
CAS: 107724-20-9 · C24H30O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 107724-20-9
- Molecular Formula
- C24H30O6
- Molecular Mass
- 414.50 g/mol
Identifiers
CAS Registry Number
107724-20-9
SMILES
COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13
InChI Key
JUKPWJGBANNWMW-VWBFHTRKSA-N
InChI
InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1
Names and Synonyms
- (+)-Eplerenone Common Name
- Pregn-4-ene-7,21-dicarboxylic acid, 9,11-epoxy-17-hydroxy-3-oxo-, γ-lactone, 7-methyl ester, (7α,11α,17α)- Synonym
- Pregn-4-ene-7,21-dicarboxylic acid, 9,11-epoxy-17-hydroxy-3-oxo-, γ-lactone, methyl ester, (7α,11α,17α)- Synonym
- Spiro[9,11-epoxy-9H-cyclopenta[a]phenanthrene-17(2H),2′(3′H)-furan], pregn-4-ene-7,21-dicarboxylic acid deriv. Synonym
- CGP 30083 Synonym
- SC 66110 Synonym
- Eplerenone Synonym
- SC 6110 Synonym
- Epoxymexrenone Synonym
- Inspra Synonym
- Selara Synonym
- (+)-Eplerenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.50 g/mol | CAS Common Chemistry |
| 414.4980000000003 g/mol | RDKit | |
| 414.498 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2(CC1)CCC3C4C(C(=O)OC)CC5=CC(=O)CCC5(C)C64OC6CC32C | CAS Common Chemistry |
| InChI | InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JUKPWJGBANNWMW-VWBFHTRKSA-N | CAS Common Chemistry |
| Melting Point | 242-244 °C | CAS Common Chemistry |
| Name | (+)-Eplerenone | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 82.2 Ų | RDKit |
| 78.9 Ų | chempirical lib | |
| LogP | 3.124500000000002 | RDKit |
| 3.1245 | RDKit | |
| Molar Refractivity | 105.15300000000008 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7917 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 414.20423867999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 414.50 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H30O6.
