Beclomethasone-d5 , CAS No.1263143-48-1

CAS: 1263143-48-1 Cat. No.: B649227 分子式: C₂₂H₂₄D₅ClO₅ 分子量: 413.95

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Beclomethasone-d 5 is the deuterium labeled Beclometasone. Beclometasone (Beclomethasone) is a prototype glucocorticoid receptor agonist.

In Vitro

Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and metabolic profiles of drugs. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Specifications

生化学的・生理学的メカニズム

Beclomethasone-d 5 is the deuterium labeled Beclometasone. Beclometasone (Beclomethasone) is a prototype glucocorticoid receptor agonist.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

AGONIST

名前と識別子

• カノニカル・スマイル: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C
• IUPAC Name: (8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-4,6,6-trideuterio-17-(2,2-dideuterio-2-hydroxyacetyl)-11,17-dihydroxy-10,13,16-trimethyl-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-3-one
• InChIKey: NBMKJKDGKREAPL-PAEDUFRWSA-N
• INCHI: 1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1/i4D2,9D,11D2
• 異性体SMILES: [2H]C1=C2[C@](C=CC1=O)([C@]3([C@H](C[C@]4([C@H]([C@@H]3CC2([2H])[2H])C[C@@H]([C@@]4(C(=O)C([2H])([2H])O)O)C)C)O)Cl)C
• 分子量: 413.95
• Reaxy-Rn: 35713733
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35713733&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Steroids and steroid derivatives
      • Subclass Hydroxysteroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Steroids and steroid derivatives
• Subclass: Hydroxysteroids
• Intermediate Tree Nodes: Not available
• Direct Parent: 21-hydroxysteroids
• Alternative Parents: Gluco/mineralocorticoids, progestogins and derivatives 20-oxosteroids 11-beta-hydroxysteroids 17-hydroxysteroids 3-oxo delta-1,4-steroids Halogenated steroids Delta-1,4-steroids Tertiary alcohols Alpha-hydroxy ketones Secondary alcohols Cyclic ketones Cyclic alcohols and derivatives Chlorohydrins Alkyl chlorides Hydrocarbon derivatives Organic oxides Organochlorides Primary alcohols
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 21-hydroxysteroid - Pregnane-skeleton - 20-oxosteroid - 3-oxo-delta-1,4-steroid - 3-oxosteroid - 17-hydroxysteroid - 11-hydroxysteroid - 11-beta-hydroxysteroid - Oxosteroid - 9-halo-steroid - Halo-steroid - Delta-1,4-steroid - Alpha-hydroxy ketone - Cyclic alcohol - Tertiary alcohol - Chlorohydrin - Cyclic ketone - Secondary alcohol - Halohydrin - Ketone - Primary alcohol - Alcohol - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Alkyl halide - Organooxygen compound - Organochloride - Organohalogen compound - Alkyl chloride - Aliphatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.
• External Descriptors: Not available

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