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Molecule
Canrenoate Potassium
CAS: 2181-04-6 · C22H30KO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2181-04-6
- Molecular Formula
- C22H30KO4
- Molecular Mass
- 397.58 g/mol
Identifiers
CAS Registry Number
2181-04-6
SMILES
C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)O.[K]
InChI Key
OCNCAPJTFQNUKP-RYVBEKKQSA-N
InChI
InChI=1S/C22H30O4.K/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25;/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25);/t16-,17+,18+,20+,21+,22-;/m1./s1
Names and Synonyms
- Canrenoate Potassium Synonym
- Pregna-4,6-diene-21-carboxylic acid, 17-hydroxy-3-oxo-, potassium salt (1:1), (17α)- Synonym
- 17α-Pregna-4,6-diene-21-carboxylic acid, 17-hydroxy-3-oxo-, monopotassium salt Synonym
- Pregna-4,6-diene-21-carboxylic acid, 17-hydroxy-3-oxo-, monopotassium salt, (17α)- Synonym
- 17α-Pregna-4,6-diene-21-carboxylic acid, 17-hydroxy-3-oxo-, potassium salt Synonym
- Canrenoate potassium Synonym
- Potassium aldadiene Synonym
- Potassium 3-(17β-hydroxy-3-oxoandrosta-4,6-dien-17-yl)propionate Synonym
- Potassium 17-hydroxy-3-oxo-17α-pregna-4,6-diene-21-carboxylate Synonym
- Potassium β-(3-oxo-17β-hydroxyandrosta-4,6-dien-17α-yl)propionate Synonym
- SC 14266 Synonym
- Potassium canrenoate Synonym
- Aldadiene Kalium Synonym
- Aldadiene potassium Synonym
- CB 8109 Synonym
- Soldactona Synonym
- Soludactone Synonym
- Aldadiene potassium salt Synonym
- 17-Hydroxy-3-oxo-17α-pregna-4,6-diene-21-carboxylic acid potassium salt Synonym
- Potassium 3-(3-oxo-17β-hydroxy-4,6-androstadien-17α-yl)propionate Synonym
- MF 465 a Synonym
- Soldactone Synonym
- SC 14266/371 Synonym
- Kanrenol Synonym
- Venactone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 397.58 g/mol | CAS Common Chemistry |
| 397.57600000000014 g/mol | RDKit | |
| 397.576 g/mol | RDKit | |
| 398.584 g/mol | chempirical lib | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.345 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [K].O=C(O)CCC1(O)CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC21C | CAS Common Chemistry |
| InChI | InChI=1S/C22H30O4.K/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25;/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25);/t16-,17+,18+,20+,21+,22-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OCNCAPJTFQNUKP-RYVBEKKQSA-N | CAS Common Chemistry |
| Name | Canrenoate potassium | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 3.509400000000002 | RDKit |
| 3.5094 | RDKit | |
| Molar Refractivity | 104.18960000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 397.17811611999997 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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40
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 = 397.58 g/mol; density = 1.350 g/mL. Edit any field — others recompute live.
