Difluprednate - Moligand™, ≥98% , Glucocorticoid receptor agonist, CAS No.23674-86-4, Glucocorticoid receptor agonist

CAS: 23674-86-4 Cat. No.: D129472 Summenformel: C₂₇H₃₄F₂O₇ Molekulargewicht: 508.55 EG-Nummer: 245-815-4 PubChem CID: 443936

QUALITÄT & REINHEIT Moligand™, ≥98%

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-

Storage

Store at 2-8°C

Shipped In

Wet ice

Übersicht

Difluprednate (difluoroprednisolone butyrate acetate, or DFBA) is a synthetic difluorinated prednisolone derivative, it is originally developed for dermatologic applications

Spezifikationen

Synonyme

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-

Spezifikationen & Reinheit

Moligand™, ≥98%

Biochemische und physiologische Mechanismen

Difluprednate(Durezol) is a corticosteroid, approved difluprednate for the treatment of post-operative ocular inflammation and pain.

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

AGONIST

Mechanismus der Wirkung

Glucocorticoid receptor agonist

Reinheit

≥98%

Produkteigenschaften

ALogP

3.4

Namen und Kennungen

Pubchem Sid

508812113

Kanonisches Lächeln

CCCC(=O)OC1(CCC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C(=O)COC(=O)C

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

InChIKey

WYQPLTPSGFELIB-JTQPXKBDSA-N

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

Isomere 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 Deutschland

2

RTECS

TU3831500

PubChem CID

443936

Molekulargewicht

508.55

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Steroids and steroid derivatives
      • Subclass Pregnane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: 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
• Beschreibung: 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.

DOI: 10.1186/s13321-016-0174-y

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NR3C1 Tclin Glucocorticoid receptor (0 Activities)

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Homo sapiens (32628 Activities)

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HEK293 (82097 Activities)

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HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

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GMNN Tbio Geminin (128009 Activities)

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microRNA 21 (64692 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)

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Cruzipain (33337 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Plasmodium falciparum (966862 Activities)

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Npsr1 Neuropeptide S receptor (260 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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FTL Ferritin light chain (43324 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO 102 mg/mL Water <1 mg/mL Ethanol 25 mg/mL
• Empfindlichkeit: Heat Sensitive
• Spezifische Drehung [α]: 31° (C=2,Dioxane)
• Schmelzpunkt (°C): 193 °C
• Molekulargewicht: 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