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Betamethasone Sodium Phosphate
CAS: 151-73-5 | C22H30FNa2O8P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
151-73-5
Molecular Formula:
C22H30FNa2O8P
Molecular Mass:
518.43 g/mol
Names and Synonyms:
Betamethasone Sodium Phosphate
Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-16-methyl-21-(phosphonooxy)-, sodium salt (1:2), (11β,16β)-
Pregna-1,4-diene-3,20-dione, 9-fluoro-11β,17,21-trihydroxy-16β-methyl-, 21-(dihydrogen phosphate), disodium salt
Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-16-methyl-21-(phosphonooxy)-, disodium salt, (11β,16β)-
Betamethasone disodium phosphate
Betnesol
Betamethasone 21-disodium phosphate
Disodium betamethasone 21-phosphate
Betamethasone sodium phosphate
Bentelan
Vista-Methasone
Durabetason
NSC 90616
Celestan solubile
Betamethasone 21-phosphate disodium salt
Steronema
Identifiers:
SMILES:
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O.[Na].[Na]
InChI:
InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/t12-,15-,16-,17-,19-,20-,21-,22-;;/m0../s1
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 | 518.43 g/mol | CAS Common Chemistry |
| 518.4260000000003 g/mol | RDKit | |
| 518.1457713299999 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)COP(=O)(O)O)C4(C)CC(O)C32F)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/t12-,15-,16-,17-,19-,20-,21-,22-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ODEOTKLZVXBMJD-LWCNAHDDSA-N | CAS Common Chemistry |
| Name | Betamethasone sodium phosphate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 141.36 Ų | RDKit |
| LogP | 1.2510999999999999 | RDKit |
| Molar Refractivity | 122.36270000000005 | RDKit |
