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Difluprednate - ≥98%, high purity , Glucocorticoid receptor agonist, CAS No.23674-86-4, Glucocorticoid receptor agonist
Basic Description
Synonyms
ETHYL OLEATE [USP-RS] | Opera_ID_1287 | 3-HEPTEN-1-YL ACETATE, (E)- | Durezol (TN) | 21-(Acetyloxy)-6,9-difluoro-11-hydroxy-17-(1-oxobutoxy)pregna-1,4-diene-3,20-dione (6alpha,11beta)- | 6 alpha ,9 alpha -Difluoroprednisolone 21-acetate 17-butyrate | CCG-
Specifications & Purity
Moligand™, ≥98%
Biochemical and Physiological Mechanisms
Difluprednate(Durezol) is a corticosteroid, approved difluprednate for the treatment of post-operative ocular inflammation and pain.
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Grade
Moligand™
Action Type
AGONIST
Mechanism of action
Glucocorticoid receptor agonist
Product Description
Difluprednate (difluoroprednisolone butyrate acetate, or DFBA) is a synthetic difluorinated prednisolone derivative, it is originally developed for dermatologic applications
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Subclass
Pregnane steroids
Intermediate Tree Nodes
Not available
Direct Parent
Gluco/mineralocorticoids, progestogins and derivatives
Alternative Parents
Steroid esters 20-oxosteroids 11-beta-hydroxysteroids 3-oxo delta-1,4-steroids Halogenated steroids Delta-1,4-steroids Alpha-acyloxy ketones Dicarboxylic acids and derivatives Cyclic ketones Cyclic alcohols and derivatives Carboxylic acid esters Secondary alcohols Fluorohydrins Hydrocarbon derivatives Alkyl fluorides Organic oxides Organofluorides
Molecular Framework
Aliphatic homopolycyclic compounds
Substituents
Progestogin-skeleton - Steroid ester - 20-oxosteroid - 3-oxo-delta-1,4-steroid - 3-oxosteroid - 11-hydroxysteroid - 11-beta-hydroxysteroid - Oxosteroid - 9-halo-steroid - 6-halo-steroid - Halo-steroid - Hydroxysteroid - Delta-1,4-steroid - Alpha-acyloxy ketone - Dicarboxylic acid or derivatives - Cyclic alcohol - Carboxylic acid ester - Cyclic ketone - Secondary alcohol - Fluorohydrin - Ketone - Halohydrin - Carboxylic acid derivative - Alcohol - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Alkyl halide - Aliphatic homopolycyclic compound
Description
This compound belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
External Descriptors
butyrate ester - corticosteroid hormone
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
[(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
INCHI
InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1
InChIKey
WYQPLTPSGFELIB-JTQPXKBDSA-N
Smiles
CCCC(=O)OC1(CCC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C(=O)COC(=O)C
Isomeric SMILES
CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C(=O)COC(=O)C
WGK Germany
2
RTECS
TU3831500
PubChem CID
443936
Molecular Weight
508.55
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
DMSO 102 mg/mL Water <1 mg/mL Ethanol 25 mg/mL
Sensitivity
Heat Sensitive
Specific Rotation[α]
31° (C=2,Dioxane)
Melt Point(°C)
193 °C
Molecular Weight
508.500 g/mol
XLogP3
3.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
Rotatable Bond Count
8
Exact Mass
508.227 Da
Monoisotopic Mass
508.227 Da
Topological Polar Surface Area
107.000 Ų
Heavy Atom Count
36
Formal Charge
0
Complexity
1050.000
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
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