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Halobetasol Propionate
CAS: 66852-54-8 | C25H31ClF2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66852-54-8
Molecular Formula:
C25H31ClF2O5
Molecular Mass:
484.97 g/mol
Names and Synonyms:
Halobetasol Propionate
Pregna-1,4-diene-3,20-dione, 21-chloro-6,9-difluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)-, (6α,11β,16β)-
(6α,11β,16β)-21-Chloro-6,9-difluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)pregna-1,4-diene-3,20-dione
BMY 30056
CGP 14458
Halobetasol propionate
Ultravate
Miracorten
Ulobetasol propionate
Identifiers:
SMILES:
CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChI:
InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,18-,19-,22-,23-,24-,25-/m0/s1
Key Properties
Melting Point
220-221 °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 | 484.97 g/mol | CAS Common Chemistry |
| 484.9670000000002 g/mol | RDKit | |
| 484.182808212 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(OC(=O)CC)(C(=O)CCl)C4(C)CC(O)C32F)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,18-,19-,22-,23-,24-,25-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BDSYKGHYMJNPAB-LICBFIPMSA-N | CAS Common Chemistry |
| Melting Point | 220-221 °C | CAS Common Chemistry |
| Name | Halobetasol propionate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.67 Ų | RDKit |
| LogP | 4.0511000000000035 | RDKit |
| Molar Refractivity | 118.02180000000004 | RDKit |
