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

CAS: 1105542-94-6 Cat. No.: B336063 Molecular Weight: 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

Overview

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

Specifications

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)

Specifications & Purity

Moligand™, ≥98 atom% D, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

AGONIST

Purity

≥98 atom% D, ≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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]
• Alternate CAS: 51333-22-3 unlabelled
• Molecular Weight: 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
    • Class Steroids and steroid derivatives
      • Subclass Oxosteroids

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

Chemical and Physical Properties

• Solubility: Soluble in Dichloromethane and DMSO
• Sensitivity: moisture sensitive
• Melt Point(°C): 214-217° C
• Molecular Weight: 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