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Molecule
Betamethasone Acetate
CAS: 987-24-6 · C24H31FO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 987-24-6
- Molecular Formula
- C24H31FO6
- Molecular Mass
- 434.50 g/mol
Identifiers
CAS Registry Number
987-24-6
SMILES
CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChI Key
AKUJBENLRBOFTD-QZIXMDIESA-N
InChI
InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1
Names and Synonyms
- Betamethasone Acetate Common Name
- Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-16-methyl-, (11β,16β)- Synonym
- Pregna-1,4-diene-3,20-dione, 9-fluoro-11β,17,21-trihydroxy-16β-methyl-, 21-acetate Synonym
- (11β,16β)-21-(Acetyloxy)-9-fluoro-11,17-dihydroxy-16-methylpregna-1,4-diene-3,20-dione Synonym
- 21-Acetoxy-9α-fluoro-11β,17α-dihydroxy-16β-methylpregna-1,4-diene-3,20-dione Synonym
- Betamethasone acetate Synonym
- Betamethasone 21-acetate Synonym
- 9-Fluoro-11β,17,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione 21-acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 434.50 g/mol | CAS Common Chemistry |
| 434.5040000000002 g/mol | RDKit | |
| 434.504 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)COC(=O)C)C4(C)CC(O)C32F)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AKUJBENLRBOFTD-QZIXMDIESA-N | CAS Common Chemistry |
| Melting Point | 232 °C | CAS Common Chemistry |
| Name | Betamethasone acetate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.90000000000002 Ų | RDKit |
| 100.9 Ų | RDKit | |
| LogP | 2.466500000000001 | RDKit |
| 2.4665 | RDKit | |
| Molar Refractivity | 109.49160000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7083 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 434.210466932 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 434.50 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H31FO6.
