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Clobetasol
CAS: 25122-41-2 | C22H28ClFO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25122-41-2
Molecular Formula:
C22H28ClFO4
Molecular Mass:
410.91 g/mol
Names and Synonyms:
Clobetasol
Pregna-1,4-diene-3,20-dione, 21-chloro-9-fluoro-11,17-dihydroxy-16-methyl-, (11β,16β)-
Pregna-1,4-diene-3,20-dione, 21-chloro-9-fluoro-11β,17-dihydroxy-16β-methyl-
(11β,16β)-21-Chloro-9-fluoro-11,17-dihydroxy-16-methylpregna-1,4-diene-3,20-dione
Clobetasol
21-Chloro-9-fluoro-11β,17-dihydroxy-16β-methylpregna-1,4-diene-3,20-dione
Dovate
Identifiers:
SMILES:
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl
InChI:
InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
Key Properties
Melting Point
195.5-197 °C
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 | 410.91 g/mol | CAS Common Chemistry |
| 410.91300000000024 g/mol | RDKit | |
| 410.16601527599994 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)CCl)C4(C)CC(O)C32F)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FCSHDIVRCWTZOX-DVTGEIKXSA-N | CAS Common Chemistry |
| Melting Point | 195.5-197 °C | CAS Common Chemistry |
| Name | Clobetasol | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 3.1422000000000017 | RDKit |
| Molar Refractivity | 103.57860000000004 | RDKit |
