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

CAS: 1105542-94-6 Cat. No.: B336063 Peso molecular: 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

Descripción general

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

Specifications

Sinónimos

(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)

Especificaciones y pureza

Moligand™, ≥98 atom% D, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Grado

Moligand™

Tipo de acción

AGONIST

Pureza

≥98 atom% D, ≥98%

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros 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 alternativo: 51333-22-3 unlabelled
• Peso molecular: 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
    • Clase Steroids and steroid derivatives
      • Subclass Oxosteroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Soluble in Dichloromethane and DMSO
• Sensibilidad: moisture sensitive
• Punto de fusión (°C): 214-217° C
• Peso molecular: 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