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Molecule
Beclomethasone
CAS: 4419-39-0 · C22H29ClO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4419-39-0
- Molecular Formula
- C22H29ClO5
- Molecular Mass
- 408.92 g/mol
Identifiers
CAS Registry Number
4419-39-0
SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChI Key
NBMKJKDGKREAPL-DVTGEIKXSA-N
InChI
InChI=1S/C22H29ClO5/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
- Beclomethasone Synonym
- Pregna-1,4-diene-3,20-dione, 9-chloro-11,17,21-trihydroxy-16-methyl-, (11β,16β)- Synonym
- Pregna-1,4-diene-3,20-dione, 9-chloro-11β,17,21-trihydroxy-16β-methyl- Synonym
- (11β,16β)-9-Chloro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione Synonym
- 9-Chloro-11β,17,21-trihydroxy-16β-methyl-pregna-1,4-diene-3,20-dione Synonym
- 9-Chloro-16β-methylprednisolone Synonym
- Beclomethasone Synonym
- Beclometasone Synonym
- Becolvent Synonym
- 9α-Chloro-16β-methylprednisolone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 408.92 g/mol | CAS Common Chemistry |
| 408.9220000000002 g/mol | RDKit | |
| 408.922 g/mol | RDKit | |
| 408.919 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C32Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H29ClO5/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=NBMKJKDGKREAPL-DVTGEIKXSA-N | CAS Common Chemistry |
| Melting Point | 234-237 °C | CAS Common Chemistry |
| Name | Beclomethasone | 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 | 2.1650000000000005 | RDKit |
| 2.165 | RDKit | |
| Molar Refractivity | 104.68940000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 408.17035170799994 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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20
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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 = 408.92 g/mol. Edit any field — others recompute live.
