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21-Deoxycortisone
CAS: 1882-82-2 | C21H28O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1882-82-2
Molecular Formula:
C21H28O4
Molecular Mass:
344.45 g/mol
Names and Synonyms:
21-Deoxycortisone
Pregn-4-ene-3,11,20-trione, 17-hydroxy-
17-Hydroxypregn-4-ene-3,11,20-trione
6-Pregn-4-en-17α-ol-3,11,20-trione
4-Pregnene-17α-ol-3,11,20-trione
17α-Hydroxypregn-4-ene-3,11,20-trione
21-Deoxycortisone
21-Desoxycortisone
17α-Hydroxy-11-oxoprogesterone
NSC 38722
Identifiers:
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:
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
Key Properties
Melting Point
236-239 °C
CAS Common Chemistry
Density
1.25 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.45 g/mol | CAS Common Chemistry |
| 344.4510000000001 g/mol | RDKit | |
| 344.19875937599994 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 |
| Molar Refractivity | 92.73080000000004 | RDKit |
