17β-Carboxy-17α-formyloxy Dexamethasone - ≥96% , CAS No.473273-04-0

CAS: 473273-04-0 Cat. No.: C336476 Molecular Weight: 406.44 PubChem CID: 11729195

GRADE & PURITY ≥96%

Synonyms

9-Fluoro-17-(formyloxy)-11-hydroxy-16-methyl-3-oxo-(11beta,16alpha,17alpha)-androsta-1,4- diene-17-carboxylic Acid | A-Carboxy-17 | 17.BETA.-CARBOXY-17.ALPHA.-FORMYLOXY DEXAMETHASONE | ANDROSTA-1,4-DIENE-17-CARBOXYLIC ACID, 9-FLUORO-17-(FORMYLOXY)-11-HYDR

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

17β-Carboxy-17α-formyloxy Dexamethasone is a metabolite of the nitric oxide synthase (NOS) inhibitor dexamethasone .

Specifications

Synonyms

9-Fluoro-17-(formyloxy)-11-hydroxy-16-methyl-3-oxo-(11beta, 16alpha, 17alpha)-androsta-1, 4- diene-17-carboxylic Acid | A-Carboxy-17 | 17.BETA.-CARBOXY-17.ALPHA.-FORMYLOXY DEXAMETHASONE | ANDROSTA-1, 4-DIENE-17-CARBOXYLIC ACID, 9-FLUORO-17-(FORMYLOXY)-11-HYDR

Specifications & Purity

≥96%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504766677
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766677
• Canonical Smiles: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)O)OC=O)C)O)F)C
• IUPAC Name: (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-formyloxy-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• InChIKey: OXMUBZJVZDQGKL-CXSFZGCWSA-N
• INCHI: 1S/C22H27FO6/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(12,18(27)28)29-11-24/h6-7,9,11-12,15-17,26H,4-5,8,10H2,1-3H3,(H,27,28)/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
• Isomeric SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)O)OC=O)C)O)F)C
• PubChem CID: 11729195
• Molecular Weight: 406.44

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroid esters
• Alternative Parents: Androgens and derivatives 11-beta-hydroxysteroids 3-oxo delta-1,4-steroids Halogenated steroids Delta-1,4-steroids Dicarboxylic acids and derivatives Secondary alcohols Carboxylic acid esters Cyclic alcohols and derivatives Cyclic ketones Fluorohydrins Carboxylic acids Alkyl fluorides Organic oxides Hydrocarbon derivatives Organofluorides
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: 20-hydroxysteroid - Steroid ester - Androgen-skeleton - Androstane-skeleton - 3-oxo-delta-1,4-steroid - 3-oxosteroid - 9-halo-steroid - Halo-steroid - Hydroxysteroid - Oxosteroid - 11-beta-hydroxysteroid - 11-hydroxysteroid - Delta-1,4-steroid - Dicarboxylic acid or derivatives - Cyclic alcohol - Ketone - Cyclic ketone - Secondary alcohol - Halohydrin - Carboxylic acid ester - Fluorohydrin - Carboxylic acid derivative - Carboxylic acid - Organic oxide - Alcohol - Carbonyl group - Organohalogen compound - Organofluoride - Organooxygen compound - Alkyl halide - Hydrocarbon derivative - Alkyl fluoride - Organic oxygen compound - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as steroid esters. These are compounds containing a steroid moiety which bears a carboxylic acid ester group.
• 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

• Sensitivity: Hygroscopic
• Boil Point(°C): 516.8-616.8° C at 760 mmHg (Predicted)
• Melt Point(°C): 215-217ºC
• Molecular Weight: 406.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 406.179 Da
• Monoisotopic Mass: 406.179 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 850.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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