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Molecule
Dexamethasone Palmitate
CAS: 14899-36-6 · C38H59FO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14899-36-6
- Molecular Formula
- C38H59FO6
- Molecular Mass
- 630.88 g/mol
Identifiers
CAS Registry Number
14899-36-6
SMILES
CCCCCCCCCCCCCCCC(=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
WDPYZTKOEFDTCU-WDJQFAPHSA-N
InChI
InChI=1S/C38H59FO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(43)45-26-33(42)38(44)27(2)23-31-30-20-19-28-24-29(40)21-22-35(28,3)37(30,39)32(41)25-36(31,38)4/h21-22,24,27,30-32,41,44H,5-20,23,25-26H2,1-4H3/t27-,30+,31+,32+,35+,36+,37+,38+/m1/s1
Names and Synonyms
- Dexamethasone Palmitate Common Name
- Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-16-methyl-21-[(1-oxohexadecyl)oxy]-, (11β,16α)- Synonym
- Pregna-1,4-diene-3,20-dione, 9-fluoro-11β,17,21-trihydroxy-16α-methyl-, 21-palmitate Synonym
- Palmitic acid, 21-ester with 9-fluoro-11β,17,21-trihydroxy-16α-methylpregna-1,4-diene-3,20-dione Synonym
- (11β,16α)-9-Fluoro-11,17-dihydroxy-16-methyl-21-[(1-oxohexadecyl)oxy]pregna-1,4-diene-3,20-dione Synonym
- Dexamethasone 21-palmitate Synonym
- Dexamethasone palmitate Synonym
- Limethason Synonym
- Lipotalon Synonym
- Limethasone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 630.88 g/mol | CAS Common Chemistry |
| 630.8820000000002 g/mol | RDKit | |
| 630.882 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)COC(=O)CCCCCCCCCCCCCCC)C4(C)CC(O)C32F)C | CAS Common Chemistry |
| InChI | InChI=1S/C38H59FO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(43)45-26-33(42)38(44)27(2)23-31-30-20-19-28-24-29(40)21-22-35(28,3)37(30,39)32(41)25-36(31,38)4/h21-22,24,27,30-32,41,44H,5-20,23,25-26H2,1-4H3/t27-,30+,31+,32+,35+,36+,37+,38+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WDPYZTKOEFDTCU-WDJQFAPHSA-N | CAS Common Chemistry |
| Melting Point | 60-65 °C | CAS Common Chemistry |
| Name | Dexamethasone palmitate | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.90000000000002 Ų | RDKit |
| 100.9 Ų | RDKit | |
| LogP | 7.927900000000011 | RDKit |
| 7.9279 | RDKit | |
| Molar Refractivity | 174.12959999999956 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8158 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 630.4295678279999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 630.88 g/mol. Edit any field — others recompute live.
