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Molecule
Pregn-4-Ene-3,11,20-Trione
CAS: 516-15-4 · C21H28O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 516-15-4
- Molecular Formula
- C21H28O3
- Molecular Mass
- 328.45 g/mol
Identifiers
CAS Registry Number
516-15-4
SMILES
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChI Key
WKAVAGKRWFGIEA-DADBAOPHSA-N
InChI
InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-17,19H,4-9,11H2,1-3H3/t15-,16+,17-,19+,20-,21+/m0/s1
Names and Synonyms
- Pregn-4-Ene-3,11,20-Trione Systematic Name
- Pregn-4-ene-3,11,20-trione Synonym
- U 1258 Synonym
- Ketogestin Synonym
- 11-Ketoprogesterone Synonym
- 11-Oxoprogesterone Synonym
- Δ4-Pregnene-3,11,20-trione Synonym
- 11-Oxopregn-4-ene-3,20-dione Synonym
- Ketoprogesterone Synonym
- DG 322A Synonym
- STX 124 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.45 g/mol | CAS Common Chemistry |
| 328.45200000000006 g/mol | RDKit | |
| 328.452 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C(C(=O)CC4(C)C(C(=O)C)CCC34)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-17,19H,4-9,11H2,1-3H3/t15-,16+,17-,19+,20-,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WKAVAGKRWFGIEA-DADBAOPHSA-N | CAS Common Chemistry |
| Melting Point | 172 °C | CAS Common Chemistry |
| Name | Pregn-4-ene-3,11,20-trione | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 51.21 Ų | RDKit |
| LogP | 3.9025000000000034 | RDKit |
| 3.9025 | RDKit | |
| Molar Refractivity | 91.27100000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7619 | RDKit |
| 0.76 | chempirical lib | |
| Exact Mass | 328.20384475599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 328.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H28O3.
