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Molecule
Pregna-4,16-Diene-3,20-Dione
CAS: 1096-38-4 · C21H28O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1096-38-4
- Molecular Formula
- C21H28O2
- Molecular Mass
- 312.45 g/mol
Identifiers
CAS Registry Number
1096-38-4
SMILES
CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI Key
VRRHHTISESGZFN-RKFFNLMFSA-N
InChI
InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1
Names and Synonyms
- Pregna-4,16-Diene-3,20-Dione Synonym
- Pregna-4,16-diene-3,20-dione Synonym
- 16-Dehydroprogesterone Synonym
- NSC 11037 Synonym
- 16,17-Didehydroprogesterone Synonym
- Δ16-Progesterone Synonym
- Δ4,16-Pregnadiene-3,20-dione Synonym
- 3,20-Dioxopregna-4,16-diene Synonym
- NSC 9785 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.45 g/mol | CAS Common Chemistry |
| 312.45300000000003 g/mol | RDKit | |
| 312.453 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C4CC=C(C(=O)C)C4(C)CCC3C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VRRHHTISESGZFN-RKFFNLMFSA-N | CAS Common Chemistry |
| Melting Point | 186 °C | CAS Common Chemistry |
| Name | Pregna-4,16-diene-3,20-dione | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 4.643600000000005 | RDKit |
| 4.6436 | RDKit | |
| Molar Refractivity | 90.85700000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 312.208930136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 312.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H28O2.
