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Molecule
21-Deoxycortisone
CAS: 1882-82-2 · C21H28O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1882-82-2
- Molecular Formula
- C21H28O4
- Molecular Mass
- 344.45 g/mol
Identifiers
CAS Registry Number
1882-82-2
SMILES
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChI Key
PUKLDDOGISCFCP-JSQCKWNTSA-N
InChI
InChI=1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-16,18,25H,4-9,11H2,1-3H3/t15-,16-,18+,19-,20-,21-/m0/s1
Names and Synonyms
- 21-Deoxycortisone Systematic Name
- Pregn-4-ene-3,11,20-trione, 17-hydroxy- Synonym
- 17-Hydroxypregn-4-ene-3,11,20-trione Synonym
- 6-Pregn-4-en-17α-ol-3,11,20-trione Synonym
- 4-Pregnene-17α-ol-3,11,20-trione Synonym
- 17α-Hydroxypregn-4-ene-3,11,20-trione Synonym
- 21-Deoxycortisone Synonym
- 21-Desoxycortisone Synonym
- 17α-Hydroxy-11-oxoprogesterone Synonym
- NSC 38722 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.45 g/mol | CAS Common Chemistry |
| 344.4510000000001 g/mol | RDKit | |
| 344.451 g/mol | RDKit | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.25 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/21-Deoxycortisone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C2CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)C)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-16,18,25H,4-9,11H2,1-3H3/t15-,16-,18+,19-,20-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PUKLDDOGISCFCP-JSQCKWNTSA-N | CAS Common Chemistry |
| Melting Point | 236-239 °C | CAS Common Chemistry |
| Name | 21-Deoxycortisone | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.44 Ų | RDKit |
| LogP | 3.017400000000001 | RDKit |
| 3.0174 | RDKit | |
| Molar Refractivity | 92.73080000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7619 | RDKit |
| 0.76 | chempirical lib | |
| Exact Mass | 344.19875937599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 344.45 g/mol; density = 1.250 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H28O4.
