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Molecule
Megestrol
CAS: 3562-63-8 · C22H30O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3562-63-8
- Molecular Formula
- C22H30O3
- Molecular Mass
- 342.48 g/mol
Identifiers
CAS Registry Number
3562-63-8
SMILES
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChI Key
VXIMPSPISRVBPZ-NWUMPJBXSA-N
InChI
InChI=1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h11-12,16-18,25H,5-10H2,1-4H3/t16-,17+,18+,20-,21+,22+/m1/s1
Names and Synonyms
- Megestrol Common Name
- Pregna-4,6-diene-3,20-dione, 17-hydroxy-6-methyl- Synonym
- 17-Hydroxy-6-methylpregna-4,6-diene-3,20-dione Synonym
- Megestrol Synonym
- magestrol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.48 g/mol | CAS Common Chemistry |
| 342.4790000000001 g/mol | RDKit | |
| 342.479 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2C(=CC3C(CCC4(C)C3CCC4(O)C(=O)C)C2(C)CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h11-12,16-18,25H,5-10H2,1-4H3/t16-,17+,18+,20-,21+,22+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VXIMPSPISRVBPZ-NWUMPJBXSA-N | CAS Common Chemistry |
| Melting Point | 207-208 °C @ Solvent: Diethyl ether, Acetone | CAS Common Chemistry |
| Name | Megestrol | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 4.004500000000003 | RDKit |
| 4.0045 | RDKit | |
| Molar Refractivity | 96.86380000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 342.21949481999997 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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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.
External Resources
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MW = 342.48 g/mol. Edit any field — others recompute live.
