Betamethasone 17,21-dipropionate structure

3D Mol Similar

Betamethasone 17,21-dipropionate

: Iupac Name：[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate; CAS No.: 5593-20-4; Molecular Weight：504.595; Modify Date.: 2022-11-29 04:29; Introduction: Betamethasone 17,21-dipropionate isused as anti-inflammatory and antibacterial ointment for dermatosis. View more+

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1. Names and Identifiers

: 1.1 Name; Betamethasone 17,21-dipropionate; 1.2 Synonyms; (11b,16b)-9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione 17,21-Dipropionate (11Β,16Β)-9-Fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl dipropanoate (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(propanoyloxy)acetyl]-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl propanoate 1,4-PREGNADIEN-9-ALPHA-FLUORO-16-BETA-METHYL-11-BETA, 17,21-TRIOL-3,20-DIONE 17,21-DIPROPIONATE 9ALPHA-FLUORO-16BETA-METHYL-11BETA,17ALPHA,21-TRIHYDROXY-1,4-PREGNADIENE-3,20-DIONE 17,21-DIPROPIONATE 9--Fluoro-16--methyl-11,17,21-trihydroxy-1,4-pregnadiene-3,20-dione17,21-dipropionate BETAMETHASONE 17,21-DI-PROPIONATE BETAMETHASONE 17-ALPHA,21-DIPROPIONATE BetaMethasone dipropionat BETAMETHASONE DIPROPIONATE betamethasone-17,21-dipropionate Betamethasone17,21-dipropionate Betamethasonediproprionate Diproderm Diprolene Diprophos Diprosis Diprosone EINECS 227-005-2 Maxivate MFCD00133140 Pregna-1,4-diene-3,20-dione, 9-fluoro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)-, (11Β,16Β)- Psorion Rinderon DP Rinderon-DP S 3440 SCH-11460 UNII-826Y60901U; View all

1.3 CAS No.: 5593-20-4

1.4 CID: 546807

1.5 EINECS(EC#): 227-005-2

1.6 Molecular Formula: C28H37FO7 (isomer)

1.7 Inchi: InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3

1.8 InChIkey: CIWBQSYVNNPZIQ-UHFFFAOYSA-N

1.9 Canonical Smiles: CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)OC(=O)CC

1.10 Isomers Smiles: CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)OC(=O)CC

2. Properties

2.1 Density: 1.24

2.1 Melting point: 178 °C

2.1 Boiling point: 603.2°Cat760mmHg

2.1 Refractive index: 69 ° (C=1, Dioxane)

2.1 Flash Point: 318.6°C

2.1 Precise Quality: 504.25200

2.1 PSA: 106.97000

2.1 logP: 3.81750

2.1 Appearance: Powder

2.2 Chemical Properties: Betamethasone 17,21-dipropionate is Pale Yellow Foam

2.3 Color/Form: Powder

2.4 pKa: 12.87±0.70(Predicted)

2.5 Water Solubility: 0.724 mg/L at 25 °C

2.6 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Definition: Betamethasone 17,21-dipropionate is asteroid ester that is betamethasone in which the hydroxy hydrogens at positions 17 and 21 are replaced by propanoyl groups. It is used in combination with calcipotriene hydrate, a synthetic vitamin D analogue, for the topical treatment of plaque psoriasi in adult patients.

3.2 Usage: Betamethasone 17,21-dipropionate isused as anti-inflammatory and antibacterial ointment for dermatosis.

4. Safety and Handling

4.1 Risk Statements: S22-S24/25

4.1 Safety Statements: 22-24/25

4.1 RIDADR: NONH for all modes of transport

4.1 Safety Profile: Poison by subcutaneous andintraperitoneal routes. An experimental teratogen. Otherexperimental reproductive effects. When heated todecomposition it emits toxic fumes of F-. Betamethasone 17,21-dipropionateSupplier

4.2 WGK Germany: 2

4.2 RTECS: TU4058000

4.2 Safety: Safety Statements: 22-24/25
22:Do not breathe dust
24/25:Avoid contact with skin and eyes
WGK Germany: 2
RTECS: TU4058000
Poison by subcutaneous and intraperitoneal routes. An experimental teratogen. Other experimental reproductive effects. When heated to decomposition it emits toxic fumes of F^?.

4.3 Specification: ? Betamethasone dipropionate (CAS NO.5593-20-4), its Synonyms are 9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17,21-dipropionate ; Alphatrex ; Betamethasone 17,21-dipropionate ; Diproderm ; Diprolene ; Diprolene AF ; Diprosis ; Diprosone ; Maxivate ; Psorion ; Rinderon DP ; beta-Methasone 17,21-dipropionate ; Pregna-1,4-diene-3,20-dione, 9-fluoro-11-beta,17,21-trihydroxy-16-beta-methyl-, 17,21-dipropionate ; Pregna-1,4-diene-3,20-dione, 9-fluoro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)-, (11beta,16beta) .

4.4 Toxicity: LD50 ipr-mus: 103 mg/kg NIIRDN 6,753,82

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H361 Suspected of damaging fertility or the unborn child
Precautionary statement(s)
Prevention	P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P308+P313 IF exposed or concerned: Get medical advice/ attention.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

13C NMR : in CDCl3

Predict 1H proton NMR

IR : KBr disc

IR : nujol mull

7. Other Information

7.0 Merck: 1180

7.1 Target: Value

7.2 体内研究: Betamethasone dipropionate is a super high potency corticosteroid used to treat inflammatory skin conditions such as dermatitis, eczema and psoriasis. It is a synthetic analog of the adrenal corticosteroids.

7.3 Chemical Properties: Betamethasone 17,21-dipropionate is Pale Yellow Foam

7.4 Originator: Betnovate,Glaxo,UK,1961

7.5 Uses: Betamethasone 17,21-dipropionate is used as anti-inflammatory and antibacterial ointment for dermatosis.

7.6 Uses: antiviral

7.7 Uses: Cortico Steroids

7.8 Definition: Betamethasone 17,21-dipropionate is a steroid ester that is betamethasone in which the hydroxy hydrogens at positions 17 and 21 are replaced by propanoyl groups. It is used in combination with calcipotriene hydrate, a synthetic vitamin D analogue, for the topical treatment of plaque psoriasi in adult patients.

7.9 Manufacturing Process: A solution of 9α-fluoro-11β-hydroxy-16β-methyl-17α,21-(1'-ethyl-1'- ethoxymethylenedioxy)pregna-1,4-diene-3,20-dione (538 mg) in acetic acid (20 ml), containing 2 drops of water, was allowed to stand at room temperature for 5 hours. Dilution of the mixture with water gave a white solid (457 mg) which, after being filtered off and dried, was recrystallized from acetone to afford 9α-fluoro-11β,21-dihydroxy-16β-methyl-17α- propionyloxypregna-1,4-diene-3, 20-dione (361 mg), MP 230°-235°C.
Bethmethasone 17-propionate (812 mg) in pyridine (10 ml) was treated with propionyl chloride (0.21 ml) at 0°C for 1 hour. Dilution with water and acidification with dilute hydrochloric acid gave the crude diester. Recrystallization from acetone-petroleum ether afforded betamethasone 17,21-dipropionate (649 mg), MP 117°C (decomposition).

7.10 Brand name: Alphatrex (Savage); Diprolene (Schering).

7.11 Therapeutic Function: Glucocorticoid

7.12 Biochem/physiol Actions: Betamethasone 17,21-dipropionate is a glucocorticoid with anti-inflammatory and immunosuppressive activity.

7.13 Safety Profile: Poison by subcutaneous andintraperitoneal routes. An experimental teratogen. Otherexperimental reproductive effects. When heated todecomposition it emits toxic fumes of F-.

7.14 Collision Cross Section: 218.1 ?2 [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]

7.15 Mesh: Substances that reduce or suppress INFLAMMATION. (See all compounds classified as Anti-Inflammatory Agents.)

7.16 Mesh Entry Terms: augmented betamethasone dipropionate

7.17 Use Classification: Human Drugs -> FDA Approved Drug Products with Therapeutic Equivalence Evaluations (Orange Book) -> Active Ingredients

8. Computational chemical data

Molecular Weight: 504.595g/mol
Molecular Formula: C₂₈H₃₇FO₇
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 504.25233168
Monoisotopic Mass: 504.25233168
Complexity: 1050
Rotatable Bond Count: 8
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 8
Topological Polar Surface Area: 107
Heavy Atom Count: 36
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 8
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAICAFAAEgAEBIAAQQCQAAFgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

9. Question & Answer

What is the synthesis route of Betamethasone 17,21-dipropionate? Jul 24 2023
Introduction Betamethasone 17,21-dipropionate is a prodrug of the glucocorticoid medication betamethasone. It has increased lipophilicity compared to the parent drug due to the addition of two propion..
What should be noted when using Betamethasone 17,21-dipropionate? Jun 14 2022
When using Betamethasone 17,21-dipropionate, it is important to pay attention to the precautions in order to ensure safety and improve the effectiveness of the treatment. Whether it is a topical or or..

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