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Δ9,11-Eplerenone
CAS: 95716-70-4 | C24H30O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95716-70-4
Molecular Formula:
C24H30O5
Molecular Mass:
398.50 g/mol
Names and Synonyms:
Δ9,11-Eplerenone
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)-
Δ9,11-Eplerenone
7α-(Methoxycarbonyl)-9(11)Δ-canrenone
Identifiers:
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
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 398.50 g/mol | CAS Common Chemistry |
| 398.49900000000025 g/mol | RDKit | |
| 398.2093240599999 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2(CC1)CCC3C4C(=CCC32C)C5(C(=CC(=O)CC5)CC4C(=O)OC)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=GWEKWJOSBYDYDP-DPOGTSLVSA-N | CAS Common Chemistry |
| Name | Δ9,11-Eplerenone | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.67 Ų | RDKit |
| LogP | 3.913300000000003 | RDKit |
| Molar Refractivity | 105.63200000000006 | RDKit |
