Desisobutyryl Ciclesonide - ≥95% , CAS No.161115-59-9

CAS: 161115-59-9 Cat. No.: D336529 Molecular Weight: 470.6 EC Number: 605-247-3

GRADE & PURITY ≥95%

Synonyms

Desisobutyrylciclesonide | desisobutyryl-ciclesonide | PREGNA-1,4-DIENE-3,20-DIONE, 16,17-(((R)-CYCLOHEXYLMETHYLENE)BIS(OXY))-11,21-DIHYDROXY-, (11.BETA.,16.ALPHA.)- | des-ciclesonide | SCHEMBL2984629 | DTXSID801043142 | CICLESONIDE IMPURITY B [EP IMPURIT

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

application：:

Ciclesonide impurity B is used as a pharmaceutical primary standard to quantify the analyte in pharmaceutical formulations by liquid chromatography (LC) technique.

Specifications

Synonyms

Desisobutyrylciclesonide | desisobutyryl-ciclesonide | PREGNA-1, 4-DIENE-3, 20-DIONE, 16, 17-(((R)-CYCLOHEXYLMETHYLENE)BIS(OXY))-11, 21-DIHYDROXY-, (11.BETA., 16.ALPHA.)- | des-ciclesonide | SCHEMBL2984629 | DTXSID801043142 | CICLESONIDE IMPURITY B [EP IMPURIT

Specifications & Purity

≥95%

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.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC12CC(C3C(C1CC4C2(OC(O4)C5CCCCC5)C(=O)CO)CCC6=CC(=O)C=CC36C)O
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-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: OXPLANUPKBHPMS-ZXBNPROVSA-N
• INCHI: 1S/C28H38O6/c1-26-11-10-18(30)12-17(26)8-9-19-20-13-23-28(22(32)15-29,27(20,2)14-21(31)24(19)26)34-25(33-23)16-6-4-3-5-7-16/h10-12,16,19-21,23-25,29,31H,3-9,13-15H2,1-2H3/t19-,20-,21-,23+,24+,25+,26-,27-,28+/m0/s1
• Isomeric SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(O[C@@H](O4)C5CCCCC5)C(=O)CO)CCC6=CC(=O)C=C[C@]36C)O
• Molecular Weight: 470.6
• Reaxy-Rn: 40101987
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=40101987&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Hydroxysteroids
• Intermediate Tree Nodes: Not available
• Direct Parent: 21-hydroxysteroids
• Alternative Parents: Gluco/mineralocorticoids, progestogins and derivatives 20-oxosteroids 3-oxo delta-1,4-steroids 11-beta-hydroxysteroids Delta-1,4-steroids Alpha-hydroxy ketones 1,3-dioxolanes Secondary alcohols Cyclic ketones Cyclic alcohols and derivatives Oxacyclic compounds Acetals Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: 21-hydroxysteroid - Progestogin-skeleton - Pregnane-skeleton - 20-oxosteroid - 11-hydroxysteroid - 11-beta-hydroxysteroid - Oxosteroid - 3-oxosteroid - 3-oxo-delta-1,4-steroid - Delta-1,4-steroid - Cyclic alcohol - Alpha-hydroxy ketone - Meta-dioxolane - Cyclic ketone - Secondary alcohol - Ketone - Oxacycle - Organoheterocyclic compound - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic heteropolycyclic compound
• Description: 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

Associated Targets(non-human)

SARS-CoV-2 (38078 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Chloroform and Methanol
• Melt Point(°C): 129-132°C (lit.)
• Molecular Weight: 470.600 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 470.267 Da
• Monoisotopic Mass: 470.267 Da
• Topological Polar Surface Area: 93.100 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 949.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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