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| CAS No.: | 14899-36-6 |
|---|---|
| Name: | Dexamethasone palmitate |
| Molecular Structure: | |
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| Formula: | C38H59 F O6 |
| Molecular Weight: | 630.881 |
| Synonyms: | Pregna-1,4-diene-3,20-dione,9-fluoro-11b,17,21-trihydroxy-16a-methyl-, 21-palmitate (6CI,8CI);Palmitic acid, 21-ester with 9-fluoro-11b,17,21-trihydroxy-16a-methylpregna-1,4-diene-3,20-dione (8CI);Dexamethasone 21-palmitate; Dexamethasone palmitate; Limethason; Limethasone;Lipotalon |
| Density: | 1.12 |
| Melting Point: | 60-65 °C |
| Boiling Point: | 710.1°Cat760mmHg |
| Flash Point: | 383.2°C |
| Safety: | An experimental teratogen. Other experimental reproductive effects. A steroid. When heated to decomposition it emits toxic fumes of F−. |
| PSA: | 100.90000 |
| LogP: | 7.92790 |
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| Conditions | Yield |
|---|---|
| With ceria-doped alumina at 40 - 80℃; under 525.053 Torr; for 3h; Reagent/catalyst; Pressure; Temperature; Inert atmosphere; | 92% |
- 14899-36-6
dexamethasone palmitate
| Conditions | Yield |
|---|---|
| Stage #1: dexamethasone palmitate; human low density protein With Celite at 37℃; for 20h; Complex formation; Stage #2: With copper(II) sulfate at 37℃; for 20h; Oxidation; |
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Chemistry
Molecule structure of Dexamethasone palmitate (CAS NO.14899-36-6):
IUPAC Name: [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-Fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexadecanoate
Molecular Weight: 630.869863 g/mol
Molecular Formula: C38H59FO6
Density: 1.12 g/cm3
Melting Point: 60-65 °C
Boiling Point: 710.1 °C at 760 mmHg
Flash Point: 383.2 °C
Index of Refraction: 1.537
Molar Refractivity: 174.65 cm3
Molar Volume: 558.9 cm3
Polarizability: 69.23×10-24 cm3
Surface Tension: 46.7 dyne/cm
Enthalpy of Vaporization: 118.65 kJ/mol
Vapour Pressure: 2.69E-23 mmHg at 25 °C
XLogP3: 9.8
H-Bond Donor: 2
H-Bond Acceptor: 7
Rotatable Bond Count: 18
Tautomer Count: 6
Exact Mass: 630.429568
MonoIsotopic Mass: 630.429568
Topological Polar Surface Area: 101
Heavy Atom Count: 45
Complexity: 1130
Defined Atom StereoCenter Count: 8
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F))C)C)O
Isomeric SMILES: CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H][C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)O
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
InChIKey: WDPYZTKOEFDTCU-WDJQFAPHSA-N
Classification Code of Dexamethasone palmitate (CAS NO.14899-36-6): Drug / Therapeutic Agent; Hormone; Reproductive Effect
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | intravenous | > 160mg/kg (160mg/kg) | GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" GASTROINTESTINAL: NAUSEA OR VOMITING LIVER: OTHER CHANGES | Kiso to Rinsho. Clinical Report. Vol. 19, Pg. 3998, 1985. |
| mouse | LD50 | intravenous | 300mg/kg (300mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 19, Pg. 544, 1988. | |
| mouse | LD50 | oral | 510mg/kg (510mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 19, Pg. 544, 1988. | |
| mouse | LD50 | subcutaneous | 120mg/kg (120mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 19, Pg. 544, 1988. | |
| rat | LD50 | intravenous | 88mg/kg (88mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 19, Pg. 544, 1988. | |
| rat | LD50 | oral | 315mg/kg (315mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 19, Pg. 544, 1988. | |
| rat | LD50 | subcutaneous | 90mg/kg (90mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 19, Pg. 544, 1988. |
Safety Profile
An experimental teratogen. Other experimental reproductive effects. A steroid. When heated to decomposition it emits toxic fumes of F−.
Specification
Dexamethasone palmitate (CAS NO.14899-36-6) is also named as 9-Fluoro-11,17-dihydroxy-16-methyl-21-((1-oxohexadecyl)oxy)pregna-1,4-diene-3,20-dione (11beta,16alpha)- ; BRN 6031847 ; Dexamethasone 21-palmitate ; Limethason ; Palmitic acid, 21-ester with 9-fluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione ; Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-16-methyl-21-((1-oxohexadecyl)oxy)-, (11beta,16alpha)- ; Pregna-1,4-diene-3,20-dione, 9-fluoro-11-beta,17,21-trihydroxy-16-alpha-methyl-, 21-palmitate .