Clocortolone - ≥95% , CAS No.4828-27-7

CAS: 4828-27-7 Cat. No.: C1360065 Fórmula: C₂₂H₂₈ClFO₄ Peso molecular: 410.91 PubChem CID: 5311052

GRAU & PUREZA ≥95%

Storage

Room temperature

Shipped In

Normal

Especificações

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1C(=O)CO)C)O)Cl)C)F

IUPAC Name

(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one

InChIKey

YMTMADLUXIRMGX-RFPWEZLHSA-N

INCHI

1S/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1

SMILES isoméricas

C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)CO)C)O)Cl)C)F

PubChem CID

5311052

Peso molecular

410.91

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-beta-hydroxysteroids 3-oxo delta-1,4-steroids Halogenated steroids Delta-1,4-steroids Alpha-hydroxy ketones Secondary alcohols Chlorohydrins Cyclic ketones Cyclic alcohols and derivatives Hydrocarbon derivatives Organic oxides Alkyl fluorides Alkyl chlorides Organochlorides Organofluorides Primary alcohols
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: 21-hydroxysteroid - Progestogin-skeleton - 20-oxosteroid - Pregnane-skeleton - 6-halo-steroid - Halo-steroid - 3-oxo-delta-1,4-steroid - 9-halo-steroid - 3-oxosteroid - Oxosteroid - 11-beta-hydroxysteroid - 11-hydroxysteroid - Delta-1,4-steroid - Cyclic alcohol - Alpha-hydroxy ketone - Halohydrin - Chlorohydrin - Secondary alcohol - Ketone - Cyclic ketone - Organic oxygen compound - Organohalogen compound - Organochloride - Organofluoride - Organooxygen compound - Primary alcohol - Carbonyl group - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Alkyl chloride - Alcohol - Organic oxide - Aliphatic homopolycyclic compound
• Descrição: 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: 11beta-hydroxy steroid - glucocorticoid - 20-oxo steroid - fluorinated steroid - 3-oxo-Delta(1),Delta(4)-steroid - chlorinated steroid - 21-hydroxy steroid

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

Propriedades químicas e físicas

• Peso molecular: 410.900 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 410.166 Da
• Monoisotopic Mass: 410.166 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 793.000
• 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