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Molecule
Betamethasone Dipropionate
CAS: 5593-20-4 · C28H37FO7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5593-20-4
- Molecular Formula
- C28H37FO7
- Molecular Mass
- 504.60 g/mol
Identifiers
CAS Registry Number
5593-20-4
SMILES
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[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
CIWBQSYVNNPZIQ-XYWKZLDCSA-N
InChI
InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1
Names and Synonyms
- Betamethasone Dipropionate Synonym
- β-Methasone 17,21-dipropionate Synonym
- Pregna-1,4-diene-3,20-dione, 9-fluoro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)-, (11β,16β)- Synonym
- Pregna-1,4-diene-3,20-dione, 9-fluoro-11β,17,21-trihydroxy-16β-methyl-, 17,21-dipropionate Synonym
- (11β,16β)-9-Fluoro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione Synonym
- Betamethasone dipropionate Synonym
- Diprosone Synonym
- S 3440 Synonym
- Diproderm Synonym
- Betamethasone 17,21-dipropionate Synonym
- Diprolene Synonym
- Diprosis Synonym
- Psorion Synonym
- Maxivate Synonym
- Rinderon DP Synonym
- Diprophos Synonym
- Sch 11460 Synonym
- Diprospan Synonym
- Diprosen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 504.60 g/mol | CAS Common Chemistry |
| 504.5950000000003 g/mol | RDKit | |
| 504.595 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C4CC(C)C(OC(=O)CC)(C(=O)COC(=O)CC)C4(C)CC(O)C32F)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CIWBQSYVNNPZIQ-XYWKZLDCSA-N | CAS Common Chemistry |
| Melting Point | 232 °C (decomp) | CAS Common Chemistry |
| Name | Betamethasone dipropionate | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 106.97000000000001 Ų | RDKit |
| 106.97 Ų | RDKit | |
| LogP | 3.8175000000000026 | RDKit |
| 3.8175 | RDKit | |
| Molar Refractivity | 128.27280000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 504.252331744 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
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MW = 504.60 g/mol. Edit any field — others recompute live.
