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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
Names and Synonyms:
Canrenone
Pregna-4,6-diene-21-carboxylic acid, 17-hydroxy-3-oxo-, γ-lactone, (17α)-
17α-Pregna-4,6-diene-21-carboxylic acid, 17-hydroxy-3-oxo-, γ-lactone
Spiro[17H-cyclopenta[a]phenanthrene-17,2′(5′H)-furan], pregna-4,6-diene-21-carboxylic acid deriv.
Canrenone
17α-(2-Carboxyethyl)-17β-hydroxyandrosta-4,6-dien-3-one lactone
17-Hydroxy-3-oxo-17α-pregna-4,6-diene-21-carboxylic acid γ-lactone
3-(17β-Hydroxy-3-oxoandrosta-4,6-dien-17α-yl)propionic acid γ-lactone
Phanurane
Aldadiene
SC 9376
3′-(3-Oxo-17β-hydroxyandrosta-4,6-dien-17α-yl)-propionic acid lactone
Spirolactone SC 14266
3-(17β-Hydroxy-3-oxoandrosta-4,6-dien-17α-yl)propionic acid lactone
17-Hydroxy-3-oxo-17α-pregna-4,6-diene-21-carboxylic acid lactone
3-(3-Oxo-17β-hydroxy-4,6-androstadien-17α-yl)propionic acid γ-lactone
11614 R.P.
20-Spiroxa-4,6-diene-3,21-dione
17β-Hydroxy-3-oxopregna-4,6-diene-21-carboxylic acid
NSC 261713
Identifiers:
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:
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
Key Properties
Melting Point
150 °C
CAS Common Chemistry
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 | 340.46 g/mol | CAS Common Chemistry |
| 340.46300000000014 g/mol | RDKit | |
| 340.20384475599997 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 |
| LogP | 4.370100000000003 | RDKit |
| Molar Refractivity | 94.67300000000006 | RDKit |
