Diflucortolone 21-valerate - 10mM in DMSO , CAS No.59198-70-8

CAS: 59198-70-8 Cat. No.: D424937 Molecular Weight: 478.57 EC Number: 261-655-8

GRADE & PURITY 10mM in DMSO

Synonyms

6-alpha,9-Difluoro-11-beta-hydroxy-16-alpha-methyl-21-valeryloxy-1,4-pregnadiene-3,20-dione | Diflucortolone valerate Assay Standard | CHEBI:31484 | D01764 | Afusona | BRN 2030579 | Diflucortolonevalerate | 3-Thiophenecarboxylic acid, 4-amino-, methyl est

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Diflucortolone valerate is a corticosteroid esterified with valeric acid. It helps to reduce itching, redness, and swelling.

Specifications

Synonyms

6-alpha, 9-Difluoro-11-beta-hydroxy-16-alpha-methyl-21-valeryloxy-1, 4-pregnadiene-3, 20-dione | Diflucortolone valerate Assay Standard | CHEBI:31484 | D01764 | Afusona | BRN 2030579 | Diflucortolonevalerate | 3-Thiophenecarboxylic acid, 4-amino-, methyl est

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CCCCC(=O)OCC(=O)C1C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C
• IUPAC Name: [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
• InChIKey: HHJIUUAMYGBVSD-YTFFSALGSA-N
• INCHI: 1S/C27H36F2O5/c1-5-6-7-23(33)34-14-21(31)24-15(2)10-17-18-12-20(28)19-11-16(30)8-9-26(19,4)27(18,29)22(32)13-25(17,24)3/h8-9,11,15,17-18,20,22,24,32H,5-7,10,12-14H2,1-4H3/t15-,17+,18+,20+,22+,24-,25+,26+,27+/m1/s1
• Isomeric SMILES: CCCCC(=O)OCC(=O)[C@H]1[C@@H](C[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
• Molecular Weight: 478.57
• Reaxy-Rn: 39758810
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=39758810&ln=

Taxonomic Classification

Taxonomy Tree

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

• 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: 20-oxosteroids 11-beta-hydroxysteroids 3-oxo delta-1,4-steroids Halogenated steroids Delta-1,4-steroids Alpha-acyloxy ketones Fluorohydrins Cyclic ketones Cyclic alcohols and derivatives Carboxylic acid esters Secondary alcohols Monocarboxylic acids and derivatives Alkyl fluorides Organic oxides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 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 - Cyclic alcohol - Carboxylic acid ester - Cyclic ketone - Fluorohydrin - Secondary alcohol - Halohydrin - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - 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: 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(Human)

Homo sapiens (32628 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

• Molecular Weight: 478.600 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 478.253 Da
• Monoisotopic Mass: 478.253 Da
• Topological Polar Surface Area: 80.700 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 943.000
• 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