Back to Search
Beclomethasone
CAS: 4419-39-0 | C22H29ClO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4419-39-0
Molecular Formula:
C22H29ClO5
Molecular Mass:
408.92 g/mol
Names and Synonyms:
Beclomethasone
Pregna-1,4-diene-3,20-dione, 9-chloro-11,17,21-trihydroxy-16-methyl-, (11β,16β)-
Pregna-1,4-diene-3,20-dione, 9-chloro-11β,17,21-trihydroxy-16β-methyl-
(11β,16β)-9-Chloro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione
9-Chloro-11β,17,21-trihydroxy-16β-methyl-pregna-1,4-diene-3,20-dione
9-Chloro-16β-methylprednisolone
Beclomethasone
Beclometasone
Becolvent
9α-Chloro-16β-methylprednisolone
Identifiers:
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:
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
Key Properties
Melting Point
234-237 °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 | 408.92 g/mol | CAS Common Chemistry |
| 408.9220000000002 g/mol | RDKit | |
| 408.17035170799994 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 104.68940000000005 | RDKit |
