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Molecule
Betamethasone Valerate
CAS: 2152-44-5 · C27H37FO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2152-44-5
- Molecular Formula
- C27H37FO6
- Molecular Mass
- 476.59 g/mol
Identifiers
CAS Registry Number
2152-44-5
SMILES
CCCCC(=O)O[C@]1(C(=O)CO)[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
SNHRLVCMMWUAJD-SUYDQAKGSA-N
InChI
InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1
Names and Synonyms
- Betamethasone Valerate Synonym
- β-Methasone 17-valerate Synonym
- Betamethasone valerate Synonym
- Betnovate Synonym
- Valisone Synonym
- Celestoderm Synonym
- Pregna-1,4-diene-3,20-dione, 9-fluoro-11,21-dihydroxy-16-methyl-17-[(1-oxopentyl)oxy]-, (11β,16β)- Synonym
- Pregna-1,4-diene-3,20-dione, 9-fluoro-11β,17,21-trihydroxy-16β-methyl-, 17-valerate Synonym
- Valeric acid, 17-ester with 9-fluoro-11β,17,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione Synonym
- (11β,16β)-9-Fluoro-11,21-dihydroxy-16-methyl-17-[(1-oxopentyl)oxy]pregna-1,4-diene-3,20-dione Synonym
- Betamethasone 17-valerate Synonym
- Betnovateat Synonym
- 9α-Fluoro-11β,21-dihydroxy-16β-methyl-17α-valeryloxypregna-1,4-diene-3,20-dione Synonym
- Celestane V Synonym
- Betamethasone 17α-valerate Synonym
- Stanoval Synonym
- Celeston valerate Synonym
- Rinderon V Synonym
- Betoid Synonym
- Bedermin Synonym
- Beta-Val Synonym
- Bextasol Synonym
- Celestan V Synonym
- Celestoderm V Synonym
- Betnesol V Synonym
- Tokuderm Synonym
- Betneval Synonym
- Dermosol Synonym
- Hormezon Synonym
- Ecoval 70 Synonym
- Dermovaleas Synonym
- Bettamousse Synonym
- Fuciderm Synonym
- 9α-Fluoro-16β-methylprednisolone 17-valerate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 476.59 g/mol | CAS Common Chemistry |
| 476.58500000000026 g/mol | RDKit | |
| 476.585 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C4CC(C)C(OC(=O)CCCC)(C(=O)CO)C4(C)CC(O)C32F)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SNHRLVCMMWUAJD-SUYDQAKGSA-N | CAS Common Chemistry |
| Melting Point | 183-184 °C | CAS Common Chemistry |
| Name | Betamethasone valerate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.90000000000002 Ų | RDKit |
| 100.9 Ų | RDKit | |
| LogP | 3.6368000000000027 | RDKit |
| 3.6368 | RDKit | |
| Molar Refractivity | 123.34260000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7407 | RDKit |
| 0.74 | chempirical lib | |
| Exact Mass | 476.25741712399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 476.59 g/mol. Edit any field — others recompute live.
