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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 Weight:
392.4670000000002 g/mol
Names and Synonyms:
Betamethasone
Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17,21-trihydroxy-16-methyl-, (11β,16β)-
Dermabet
Pregna-1,4-diene-3,20-dione, 9-fluoro-11β,17,21-trihydroxy-16β-methyl-
(11β,16β)-9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione
Betamethasone
Betamethazone
Betnelan
Betsolan
Celestone
9α-Fluoro-16β-methylprednisolone
9α-Fluoro-16β-methyl-1,4-pregnadiene-11β,17α,21-triol-3,20-dione
9-Fluoro-11β,17,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione
9α-Fluoro-11β,17,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione
β-Methasone
β-Methasone alcohol
9α-Fluoro-11β,17α,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione
9-Fluoro-16β-methylprednisolone
Betacorlan
Rinderon
Betacortril
Celestene
Betapredol
Cidoten
Betasolon
Desacort-Beta
Rinderon A
Bedifos
Celeston
Colircusi betamida
Bifas
Flubenisolone
Visubeta
Becort
Sch 4831
NSC 39470
Betadexamethasone
Celestan
Betametasone
Flosteron
Bethamethasone
Betacortil
Ethamethasoneb
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)CO
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 392.47 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C32F)C None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=UREBDLICKHMUKA-DVTGEIKXSA-N None | Legacy Database |
| cas-melting-point | 231-234 °C (decomp) None | Legacy Database |
| cas-name | Betamethasone None | Legacy Database |
| LogP | 1.8957000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 392.4670000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 392.19990224799994 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 28 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 94.83 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 99.94440000000004 | RDKit |
