Chloroprednisone - ≥95% , CAS No.52080-57-6

CAS: 52080-57-6 Cat. No.: C1023622 Formula: C₂₁H₂₅ClO₅ Peso molecolare: 392.87 PubChem CID: 3034026

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CC(C4=CC(=O)C=CC34C)Cl
• IUPAC Name: (6S,8S,9S,10R,13S,14S,17R)-6-chloro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
• InChIKey: NPSLCOWKFFNQKK-ZPSUVKRCSA-N
• INCHI: 1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15,18,23,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,18+,19-,20-,21-/m0/s1
• Isomeri SMILES: C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@@H](C4=CC(=O)C=C[C@]34C)Cl
• PubChem CID: 3034026
• Peso molecolare: 392.87

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Steroids and steroid derivatives
      • Subclass Hydroxysteroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Hydroxysteroids
• Intermediate Tree Nodes: Not available
• Direct Parent: 21-hydroxysteroids
• Alternative Parents: Gluco/mineralocorticoids, progestogins and derivatives 20-oxosteroids 11-oxosteroids 17-hydroxysteroids 3-oxo delta-1,4-steroids Halogenated steroids Delta-1,4-steroids Tertiary alcohols Alpha-hydroxy ketones Cyclic ketones Cyclic alcohols and derivatives Alkyl chlorides Hydrocarbon derivatives Organic oxides Organochlorides Primary alcohols
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: 21-hydroxysteroid - Progestogin-skeleton - 20-oxosteroid - Pregnane-skeleton - Halo-steroid - 3-oxo-delta-1,4-steroid - 6-halo-steroid - 3-oxosteroid - 11-oxosteroid - Oxosteroid - 17-hydroxysteroid - Delta-1,4-steroid - Cyclic alcohol - Tertiary alcohol - Alpha-hydroxy ketone - Ketone - Cyclic ketone - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Primary alcohol - Carbonyl group - Hydrocarbon derivative - Alkyl halide - Alkyl chloride - Alcohol - Organic oxide - Aliphatic homopolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 392.900 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 392.139 Da
• Monoisotopic Mass: 392.139 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 800.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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