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Betamethasone
CAS: 378-44-9 | C22H29FO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 378-44-9
- Molecular Formula
- C22H29FO5
- Molecular Mass
- 392.47 g/mol
Identifiers
CAS Registry Number
378-44-9
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)CO
InChI Key
UREBDLICKHMUKA-DVTGEIKXSA-N
InChI
InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
Names and Synonyms
- Betamethasone Synonym
- Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17,21-trihydroxy-16-methyl-, (11β,16β)- Synonym
- Dermabet Synonym
- Pregna-1,4-diene-3,20-dione, 9-fluoro-11β,17,21-trihydroxy-16β-methyl- Synonym
- (11β,16β)-9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione Synonym
- Betamethasone Synonym
- Betamethazone Synonym
- Betnelan Synonym
- Betsolan Synonym
- Celestone Synonym
- 9α-Fluoro-16β-methylprednisolone Synonym
- 9α-Fluoro-16β-methyl-1,4-pregnadiene-11β,17α,21-triol-3,20-dione Synonym
- 9-Fluoro-11β,17,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione Synonym
- 9α-Fluoro-11β,17,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione Synonym
- β-Methasone Synonym
- β-Methasone alcohol Synonym
- 9α-Fluoro-11β,17α,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione Synonym
- 9-Fluoro-16β-methylprednisolone Synonym
- Betacorlan Synonym
- Rinderon Synonym
- Betacortril Synonym
- Celestene Synonym
- Betapredol Synonym
- Cidoten Synonym
- Betasolon Synonym
- Desacort-Beta Synonym
- Rinderon A Synonym
- Bedifos Synonym
- Celeston Synonym
- Colircusi betamida Synonym
- Bifas Synonym
- Flubenisolone Synonym
- Visubeta Synonym
- Becort Synonym
- Sch 4831 Synonym
- NSC 39470 Synonym
- Betadexamethasone Synonym
- Celestan Synonym
- Betametasone Synonym
- Flosteron Synonym
- Bethamethasone Synonym
- Betacortil Synonym
- Ethamethasoneb Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 392.47 g/mol | CAS Common Chemistry |
| 392.4670000000002 g/mol | RDKit | |
| 392.467 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C32F)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UREBDLICKHMUKA-DVTGEIKXSA-N | CAS Common Chemistry |
| Melting Point | 231-234 °C (decomp) | CAS Common Chemistry |
| Name | Betamethasone | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.83 Ų | RDKit |
| LogP | 1.8957000000000002 | RDKit |
| 1.8957 | RDKit | |
| Molar Refractivity | 99.94440000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 392.19990224799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
