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Molecule
11Α-Hydroxycanrenone
CAS: 192569-17-8 · C22H28O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 192569-17-8
- Molecular Formula
- C22H28O4
- Molecular Mass
- 356.46 g/mol
Identifiers
CAS Registry Number
192569-17-8
SMILES
C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChI Key
RJTDWMKVQUPGSY-NYTLBARGSA-N
InChI
InChI=1S/C22H28O4/c1-20-8-5-14(23)11-13(20)3-4-15-16-6-9-22(10-7-18(25)26-22)21(16,2)12-17(24)19(15)20/h3-4,11,15-17,19,24H,5-10,12H2,1-2H3/t15-,16-,17+,19+,20-,21-,22+/m0/s1
Names and Synonyms
- 11Α-Hydroxycanrenone Systematic Name
- Pregna-4,6-diene-21-carboxylic acid, 11,17-dihydroxy-3-oxo-, γ-lactone, (11α,17α)- Synonym
- 11α-Hydroxycanrenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 356.46 g/mol | CAS Common Chemistry |
| 356.4620000000003 g/mol | RDKit | |
| 356.462 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2(CC1)CCC3C4C=CC5=CC(=O)CCC5(C)C4C(O)CC32C | CAS Common Chemistry |
| InChI | InChI=1S/C22H28O4/c1-20-8-5-14(23)11-13(20)3-4-15-16-6-9-22(10-7-18(25)26-22)21(16,2)12-17(24)19(15)20/h3-4,11,15-17,19,24H,5-10,12H2,1-2H3/t15-,16-,17+,19+,20-,21-,22+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RJTDWMKVQUPGSY-NYTLBARGSA-N | CAS Common Chemistry |
| Name | 11α-Hydroxycanrenone | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.599999999999994 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 3.340900000000002 | RDKit |
| 3.3409 | RDKit | |
| Molar Refractivity | 96.06280000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 356.19875937599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 356.46 g/mol. Edit any field — others recompute live.
