Budesonide-d8 - Moligand™,≥98 atom% D,≥98% , CAS No.1105542-94-6

CAS: 1105542-94-6 Cat. No.: B336063 Formule: C₂₅H₂₆D₈O₆ Poids moléculaire: 438.58

GRADE & PURITY Moligand™, ≥98 atom% D,≥98%

Synonyms

(1S,2S,4R,8S,9S,11S,12S,13R)-6-Deuterio-6-(1,1,2,2,3,3,3-heptadeuteriopropyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one | (11beta,16alpha)-16,17-[Butylidene-1,2,2,3,3,4,4,4-d8-bis(oxy)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Budesonide-d8 is a labeled Budesonide, a non-halogenated glucocorticoid related to triamcinolone hexacetonide, which is used as an anti-inflammatory agent.

Specifications

Synonymes

(1S,2S,4R,8S,9S,11S,12S,13R)-6-Deuterio-6-(1,1,2,2,3,3,3-heptadeuteriopropyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one | (11beta,16alpha)-16,17-[Butylidene-1,2,2,3,3,4,4,4-d8-bis(oxy)

Spécifications et pureté

Moligand™,≥98 atom% D,≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

AGONIST

Pureté

≥98 atom% D,≥98%

Noms et identifiants

• Sourires canoniques: CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C
• IUPAC Name: (1S,2S,4R,8S,9S,11S,12S,13R)-6-deuterio-6-(1,1,2,2,3,3,3-heptadeuteriopropyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• InChIKey: VOVIALXJUBGFJZ-SMANYZGRSA-N
• INCHI: 1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1/i1D3,4D2,5D2,21D
• Isomères SMILES: [2H]C1(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C)C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
• CAS alternatif: 51333-22-3 unlabelled
• Poids moléculaire: 438.58
• Reaxy-Rn: 25086959
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25086959&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Steroids and steroid derivatives
      • Subclass Oxosteroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Oxosteroids
• Intermediate Tree Nodes: Not available
• Direct Parent: 20-oxosteroids
• Alternative Parents: 3-oxo delta-1,4-steroids 11-beta-hydroxysteroids Delta-1,4-steroids Diterpenoids Long-chain fatty alcohols Monosaccharides Enones Alpha-hydroxy ketones Acryloyl compounds 1,3-dioxolanes Secondary alcohols Cyclic ketones Cyclic alcohols and derivatives Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: 20-oxosteroid - Diterpenoid - 11-hydroxysteroid - 11-beta-hydroxysteroid - Hydroxysteroid - 3-oxosteroid - 3-oxo-delta-1,4-steroid - Delta-1,4-steroid - Long chain fatty alcohol - Fatty alcohol - Fatty acyl - Monosaccharide - Alpha,beta-unsaturated ketone - Enone - Cyclic alcohol - Alpha-hydroxy ketone - Acryloyl-group - Meta-dioxolane - Cyclic ketone - Secondary alcohol - Ketone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton.
• 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

Propriétés chimiques et physiques

• Solubilité: Soluble in Dichloromethane and DMSO
• Sensibilité: moisture sensitive
• Point de fusion (°C): 214-217° C
• Poids moléculaire: 438.600 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 438.286 Da
• Monoisotopic Mass: 438.286 Da
• Topological Polar Surface Area: 93.100 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 862.000
• Isotope Atom Count: 8
• Defined Atom Stereocenter Count: 8
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1