6alpha,9-Difluoro-11beta,21-dihydroxypregna-1,4,16-triene-3,20-dione 21-acetate , CAS No.2326-26-3

CAS: 2326-26-3 Cat. No.: A1255259 Molecular Weight: 420.45 PubChem CID: 102243

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(=O)OCC(=O)C1=CCC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C
• IUPAC Name: [2-[(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
• InChIKey: YXASFOVLXBFEEU-LKVAYOKUSA-N
• INCHI: 1S/C23H26F2O5/c1-12(26)30-11-19(28)15-5-4-14-16-9-18(24)17-8-13(27)6-7-22(17,3)23(16,25)20(29)10-21(14,15)2/h5-8,14,16,18,20,29H,4,9-11H2,1-3H3/t14-,16-,18-,20-,21-,22-,23-/m0/s1
• Isomeric SMILES: CC(=O)OCC(=O)C1=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
• PubChem CID: 102243
• Molecular Weight: 420.45

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Oxosteroids
• Intermediate Tree Nodes: Not available
• Direct Parent: 20-oxosteroids
• Alternative Parents: Androgens and derivatives Halogenated steroids 3-oxo delta-1,4-steroids 11-beta-hydroxysteroids Delta-1,4-steroids Alpha-acyloxy ketones Secondary alcohols Fluorohydrins Cyclic ketones Cyclic alcohols and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: 20-oxosteroid - Androgen-skeleton - Androstane-skeleton - 11-hydroxysteroid - 11-beta-hydroxysteroid - Hydroxysteroid - Halo-steroid - 6-halo-steroid - 9-halo-steroid - 3-oxosteroid - 3-oxo-delta-1,4-steroid - Delta-1,4-steroid - Alpha-acyloxy ketone - Cyclic alcohol - Cyclic ketone - Secondary alcohol - Ketone - Halohydrin - Fluorohydrin - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Alcohol - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton.
• 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

Chemical and Physical Properties

• Molecular Weight: 420.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 420.175 Da
• Monoisotopic Mass: 420.175 Da
• Topological Polar Surface Area: 80.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 921.000
• 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