Dexamethasone Metasulfobenzoate Sodium , CAS No.3936-02-5

CAS: 3936-02-5 Cat. No.: D1282255 Molecular Weight: 598.6 EC Number: 223-514-9

Storage

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Shipped In

Ice chest + Ice pads

Specifications

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.

Action Type

INHIBITOR

Names and Identifiers

• Canonical 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)COC(=O)C5=CC(=CC=C5)S(=O)(=O)[O-])O)C)O)F)C.[Na+]
• IUPAC Name: sodium;3-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzenesulfonate
• InChIKey: RPBJOYICBFNIMN-RDWMNNCQSA-M
• INCHI: 1S/C29H33FO9S.Na/c1-16-11-22-21-8-7-18-13-19(31)9-10-26(18,2)28(21,30)23(32)14-27(22,3)29(16,35)24(33)15-39-25(34)17-5-4-6-20(12-17)40(36,37)38;/h4-6,9-10,12-13,16,21-23,32,35H,7-8,11,14-15H2,1-3H3,(H,36,37,38);/q;+1/p-1/t16-,21+,22+,23+,26+,27+,28+,29+;/m1./s1
• Molecular Weight: 598.6

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 17-hydroxysteroids 3-oxo delta-1,4-steroids Halogenated steroids Delta-1,4-steroids Benzenesulfonic acids and derivatives Benzoic acid esters 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Benzoyl derivatives Tertiary alcohols Sulfonyls Organosulfonic acids Alpha-hydroxy ketones Secondary alcohols Fluorohydrins Cyclic ketones Cyclic alcohols and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organic metal halides Alkyl fluorides Hydrocarbon derivatives Organofluorides Organic sodium salts Organic oxides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 20-oxosteroid - Oxosteroid - 3-oxo-delta-1,4-steroid - Hydroxysteroid - Halo-steroid - 11-beta-hydroxysteroid - 11-hydroxysteroid - 17-hydroxysteroid - 9-halo-steroid - 3-oxosteroid - Delta-1,4-steroid - Benzenesulfonate - Benzoate ester - 1-sulfo,2-unsubstituted aromatic compound - Benzoic acid or derivatives - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Benzoyl - Benzenoid - Monocyclic benzene moiety - Alpha-hydroxy ketone - Tertiary alcohol - Sulfonyl - Organosulfonic acid - Cyclic alcohol - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Halohydrin - Cyclic ketone - Carboxylic acid ester - Ketone - Fluorohydrin - Secondary alcohol - Organic metal halide - Organic alkali metal salt - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alcohol - Carbonyl group - Organosulfur compound - Organic salt - Organic sodium salt - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Alkyl halide - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Aromatic 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: sulfonatobenzoate

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

• Molecular Weight: 598.600 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 598.165 Da
• Monoisotopic Mass: 598.165 Da
• Topological Polar Surface Area: 166.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 1290.000
• 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: 2

XLogP3