Betamethasone 21-Acetate - ≥98% , Glucocorticoid receptor agonist, CAS No.987-24-6, Glucocorticoid receptor agonist

CAS: 987-24-6 Cat. No.: B305057 Peso molecular: 434.5 Número EC: 213-578-6

GRADE & PURITY ≥98%

Synonyms

UNII-TI05AO53L7 | (11b,16a)-9-fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione 21-acetate | Betamethasone acetate [JAN] | T71509 | BETAMETHASONE ACETATE COMPONENT OF OSURNIA | Betamethasone Acetate, Pharmaceutical Secondary Standard; Certif

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

Product Application:

Betamethasone acetate (BA) is a glucocorticoid steroid with anti-inflammatory and immunosuppressive properties which can  be used in treatment of asthma and itching.

Specifications

Sinónimos

UNII-TI05AO53L7 | (11b, 16a)-9-fluoro-11, 17, 21-trihydroxy-16-methylpregna-1, 4-diene-3, 20-dione 21-acetate | Betamethasone acetate [JAN] | T71509 | BETAMETHASONE ACETATE COMPONENT OF OSURNIA | Betamethasone Acetate, Pharmaceutical Secondary Standard; Certif

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

AGONIST

Mecanismo de acción

Glucocorticoid receptor agonist

Pureza

≥98%

Propiedades del producto

• ALogP: 2.8

Nombres e identificadores

• Pubchem Sid: 504758816
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758816
• Sonrisas canónicas: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C
• IUPAC Name: [2-[(8S,9R,10S,11S,13S,14S,16S,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] acetate
• InChIKey: AKUJBENLRBOFTD-QZIXMDIESA-N
• INCHI: 1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1
• Isómeros SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)F)C
• Peso molecular: 434.5
• Reaxy-Rn: 3508291
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3508291&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Steroids and steroid derivatives
      • Subclass Pregnane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Pregnane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Gluco/mineralocorticoids, progestogins and derivatives
• Alternative Parents: 20-oxosteroids 11-beta-hydroxysteroids 17-hydroxysteroids Halogenated steroids 3-oxo delta-1,4-steroids Delta-1,4-steroids Alpha-acyloxy ketones Tertiary alcohols Alpha-hydroxy ketones Secondary alcohols Fluorohydrins Cyclic ketones Cyclic alcohols and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Alkyl fluorides Hydrocarbon derivatives Organic oxides Organofluorides
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 20-oxosteroid - 3-oxo-delta-1,4-steroid - 3-oxosteroid - 17-hydroxysteroid - 11-hydroxysteroid - 11-beta-hydroxysteroid - Oxosteroid - 9-halo-steroid - Halo-steroid - Hydroxysteroid - Delta-1,4-steroid - Alpha-acyloxy ketone - Alpha-hydroxy ketone - Cyclic alcohol - Tertiary alcohol - Carboxylic acid ester - Cyclic ketone - Secondary alcohol - Fluorohydrin - Halohydrin - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alcohol - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Alkyl halide - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
• External Descriptors: acetate ester - 11beta-hydroxy steroid - 17alpha-hydroxy steroid - steroid ester - 20-oxo steroid - fluorinated steroid - 3-oxo-Delta(1),Delta(4)-steroid

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

Homo sapiens (32628 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: 1.571
• Punto de inflamación (°C): 304.2ºC
• Punto de ebullición (°C): 579.4ºC
• Punto de fusión (°C): 200-220°C (dec.)
• Peso molecular: 434.500 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 434.21 Da
• Monoisotopic Mass: 434.21 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 910.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1