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Molecule
Canrenone
CAS: 976-71-6 · C22H28O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 976-71-6
- Molecular Formula
- C22H28O3
- Molecular Mass
- 340.46 g/mol
Identifiers
CAS Registry Number
976-71-6
SMILES
C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChI Key
UJVLDDZCTMKXJK-WNHSNXHDSA-N
InChI
InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1
Names and Synonyms
- Canrenone Common Name
- Pregna-4,6-diene-21-carboxylic acid, 17-hydroxy-3-oxo-, γ-lactone, (17α)- Synonym
- 17α-Pregna-4,6-diene-21-carboxylic acid, 17-hydroxy-3-oxo-, γ-lactone Synonym
- Spiro[17H-cyclopenta[a]phenanthrene-17,2′(5′H)-furan], pregna-4,6-diene-21-carboxylic acid deriv. Synonym
- Canrenone Synonym
- 17α-(2-Carboxyethyl)-17β-hydroxyandrosta-4,6-dien-3-one lactone Synonym
- 17-Hydroxy-3-oxo-17α-pregna-4,6-diene-21-carboxylic acid γ-lactone Synonym
- 3-(17β-Hydroxy-3-oxoandrosta-4,6-dien-17α-yl)propionic acid γ-lactone Synonym
- Phanurane Synonym
- Aldadiene Synonym
- SC 9376 Synonym
- 3′-(3-Oxo-17β-hydroxyandrosta-4,6-dien-17α-yl)-propionic acid lactone Synonym
- Spirolactone SC 14266 Synonym
- 3-(17β-Hydroxy-3-oxoandrosta-4,6-dien-17α-yl)propionic acid lactone Synonym
- 17-Hydroxy-3-oxo-17α-pregna-4,6-diene-21-carboxylic acid lactone Synonym
- 3-(3-Oxo-17β-hydroxy-4,6-androstadien-17α-yl)propionic acid γ-lactone Synonym
- 11614 R.P. Synonym
- 20-Spiroxa-4,6-diene-3,21-dione Synonym
- 17β-Hydroxy-3-oxopregna-4,6-diene-21-carboxylic acid Synonym
- NSC 261713 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.46 g/mol | CAS Common Chemistry |
| 340.46300000000014 g/mol | RDKit | |
| 340.463 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2(CC1)CCC3C4C=CC5=CC(=O)CCC5(C)C4CCC32C | CAS Common Chemistry |
| InChI | InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UJVLDDZCTMKXJK-WNHSNXHDSA-N | CAS Common Chemistry |
| Melting Point | 150 °C | CAS Common Chemistry |
| Name | Canrenone | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 4.370100000000003 | RDKit |
| 4.3701 | RDKit | |
| Molar Refractivity | 94.67300000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 340.20384475599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
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MW = 340.46 g/mol. Edit any field — others recompute live.
