Prednisolone-21-acetate

Iupac Name：[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,
8,9,11,12,14,15,
16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

CAS No.: 52-21-1

Molecular Weight：402.4807

Modify Date.: 2022-11-12 07:20

Introduction: Synthetic corticosteroid; metabolically interconvertible with prednisone. View more+

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1. Names and Identifiers

1.1 Name: Prednisolone-21-acetate
1.2 Synonyms: (11b)-21-(Acetyloxy)-11,17-dihydroxypregna-1,4-diene-3,20-dione (11Β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl acetate 1,4-PREGNADIEN-11-BETA, 17,21-TRIOL-3,20-DIONE 21-ACETATE 1,4-PREGNADIEN-11BETA,17ALPHA,21-TRIOL-3,20-DIONE 21-ACETATE 1,4-PREGNADIENE-11BETA,17ALPHA,21-TRIOL 3,20-DIONE 21-ACETATE 1,4-PREGNADIENE-3,20-DIONE-11BETA,17ALPHA,21-TRIOL 21-ACETATE 11b,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-acetate 1-DEHYDROCORTISOL 21-ACETATE 2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl acetate 2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-Dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethylacetat acétate de 2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-diméthyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodécahydro-3H-cyclopenta[a]phénanthrén-17-yl]-2-oxoéthyle Ak-Tate Deltacortenolo EINECS 200-134-1 Hydrocortidelt MFCD00037710 PREDNISOLONE 21-ACETATE PREDNISOLONE ACETATE Pregna-1,4-diene-3,20-dione, 11Β,17,21-trihydroxy-, 21-acetate (8CI) Pregna-1,4-diene-3,20-dione, 21- (acetyloxy)-11,17-dihydroxy-, (11Β)- Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-11,17-dihydroxy-, (11Β)- PRICORTIN Scherisolon

1.3 CAS No.: 52-21-1

1.4 CID: 5834

1.5 EINECS(EC#): 200-134-1

1.6 Molecular Formula: C23H30O6 (isomer)

1.7 Inchi: InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1

1.8 InChkey: LRJOMUJRLNCICJ-JZYPGELDSA-N

1.9 Canonical Smiles: CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)O

1.10 Isomers Smiles: CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O

2. Properties

2.1 Density: 1.28

2.1 Melting point: 240-244 °C

2.1 Boiling point: 579.8°Cat760mmHg

2.1 Refractive index: 112 ° (C=1, Dioxane)

2.1 Flash Point: 198.4°C

2.1 Precise Quality: 402.20400

2.1 PSA: 100.90000

2.1 logP: 2.12840

2.1 Solubility: 11.6mg/L(25 ºC)

2.2 Appearance: white crystalline powder

2.3 Chemical Properties: White or almost white, crystalline powder.

2.4 pKa: 12.41±0.70(Predicted)

2.5 Water Solubility: 4.27e-05 M

2.6 Stability: Stable. Incompatible with strong oxidizing agents.

3. Use and Manufacturing

3.1 Purification Methods: Recrystallise prednisolone acetate from EtOH, Me2CO, Me2CO/hexane, and it has UV with max at 243nm in EtOH. [Joly et al. Bull Soc Chim Fr 366 1958; Herzog et al. J Am Chem Soc 77 4781 1955, Beilstein 8 IV 3468.] Prednisolone-21-acetate Supplier

3.2 Usage: Synthetic corticosteroid; metabolically interconvertible with prednisone.

4. Safety and Handling

4.1 Symbol: GHS06

4.1 Hazard Codes: T

4.1 Signal Word: Danger

4.1 Risk Statements: R25

4.1 Safety Statements: S45

4.1 Hazard Declaration: H300

4.1 RIDADR: UN 2811

4.1 Caution Statement: Missing Phrase - N15.00950417

4.1 WGK Germany: 3

4.1 RTECS: TU4152500

4.1 Safety: Moderately toxic by subcutaneous route. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits acrid smoke and irritating fumes.
Hazard Codes of Prednisolone-21-acetate (CAS NO.52-21-1):?T,C,F
Risk Statements: 25-34-11
R11:Highly flammable.?
R25 :Toxic if swallowed.?
R34:Causes burns.
Safety Statements: 45-36/37/39-26-16?
S16:Keep away from sources of ignition.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.?
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

4.2 Specification: ?Prednisolone-21-acetate , its cas register number is 52-21-1. It also can be called Blephamide liquifilm ; Prednisolone acetate ; and 11b,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-acetate .

4.3 Toxicity: ORL-RAT LD50 500 mg kg-1, SCU-RAT LD50 > 240 mg kg-1

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H300 Fatal if swallowed
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
Response	P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in DMSO-d6

1H NMR : 400 MHz in DMSO-d6

IR : KBr disc

IR : nujol mull

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

52-21-1Total: 4 Synthesis Route

50-03-3 330 Suppliers

52-21-1 277 Suppliers

120612-05-7

Literatures:
Florey; Restivo Journal of Organic Chemistry, 1957 , vol. 22, p. 406,408
Yield: null

24916-88-9

52-21-1 277 Suppliers

Literatures:
The Upjohn Company Patent: US5426198 A1, 1995 ;
Yield: null

28449-43-6

52-21-1 277 Suppliers

Literatures:
Hogg et al. Journal of the American Chemical Society, 1955 , vol. 77, p. 4436
Yield: null

View all

8. Precursor and Product

precursor:

24916-88-9

50-03-3

28449-43-6

50-24-8

product :

338-98-7

2871-71-8

338-95-4

53-03-2

15847-24-2

125-10-0

79-20-9

50-24-8

898-84-0

96346-38-2

9. Computational chemical data

Molecular Weight: 402.4807g/mol
Molecular Formula: C₂₃H₃₀O₆
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 402.20423867
Monoisotopic Mass: 402.20423867
Complexity: 827
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 101
Heavy Atom Count: 29
Defined Atom Stereocenter Count: 7
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAICAFAAEgAEBIAAQQCQAAFgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

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CAS:52-21-1 Prednisolone-21-acetate