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Molecule
Clobetasone Butyrate
CAS: 25122-57-0 · C26H32ClFO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25122-57-0
- Molecular Formula
- C26H32ClFO5
- Molecular Mass
- 478.99 g/mol
Identifiers
CAS Registry Number
25122-57-0
SMILES
CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C
InChI Key
FBRAWBYQGRLCEK-AVVSTMBFSA-N
InChI
InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1
Names and Synonyms
- Clobetasone Butyrate Common Name
- Pregna-1,4-diene-3,11,20-trione, 21-chloro-9-fluoro-16-methyl-17-(1-oxobutoxy)-, (16β)- Synonym
- Pregna-1,4-diene-3,11,20-trione, 21-chloro-9-fluoro-17-hydroxy-16β-methyl-, butyrate Synonym
- Butyric acid, ester with 21-chloro-9-fluoro-17-hydroxy-16β-methylpregna-1,4-diene-3,11,20-trione Synonym
- (16β)-21-Chloro-9-fluoro-16-methyl-17-(1-oxobutoxy)pregna-1,4-diene-3,11,20-trione Synonym
- Clobetasone butyrate Synonym
- Clobetasone 17-butyrate Synonym
- Molivate Synonym
- Eumovate Synonym
- SN 203 Synonym
- Kindavate Synonym
- Emovate Synonym
- GR 2/1214 Synonym
- CCl 5537 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 478.99 g/mol | CAS Common Chemistry |
| 478.98800000000034 g/mol | RDKit | |
| 478.988 g/mol | RDKit | |
| 478.985 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C4CC(C)C(OC(=O)CCC)(C(=O)CCl)C4(C)CC(=O)C32F)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FBRAWBYQGRLCEK-AVVSTMBFSA-N | CAS Common Chemistry |
| Melting Point | 90-100 °C | CAS Common Chemistry |
| Name | Clobetasone butyrate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.51 Ų | RDKit |
| LogP | 4.701400000000005 | RDKit |
| 4.7014 | RDKit | |
| Molar Refractivity | 121.36000000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6923 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 478.19223002399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 478.99 g/mol. Edit any field — others recompute live.
