Betamethasone 17-benzoate - ≥98% , CAS No.22298-29-9

CAS: 22298-29-9 Cat. No.: B709577 Peso molecular: 496.57 Número EC: 244-897-9 PubChem CID: 5282492

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Propiedades del producto

• ALogP: 3.9

Nombres e identificadores

• Sonrisas canónicas: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)OC(=O)C5=CC=CC=C5)C)O)F)C
• IUPAC Name: [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
• InChIKey: SOQJPQZCPBDOMF-YCUXZELOSA-N
• INCHI: 1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3/t17-,21-,22-,23-,26-,27-,28-,29-/m0/s1
• Isómeros 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)CO)OC(=O)C5=CC=CC=C5)C)O)F)C
• PubChem CID: 5282492
• Peso molecular: 496.57

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Hydroxysteroids
• Intermediate Tree Nodes: Not available
• Direct Parent: 21-hydroxysteroids
• Alternative Parents: Gluco/mineralocorticoids, progestogins and derivatives Steroid esters 20-oxosteroids 11-beta-hydroxysteroids 3-oxo delta-1,4-steroids Halogenated steroids Delta-1,4-steroids Benzoic acid esters Benzoyl derivatives Alpha-hydroxy ketones Fluorohydrins Cyclic ketones Cyclic alcohols and derivatives Carboxylic acid esters Secondary alcohols Monocarboxylic acids and derivatives Organic oxides Alkyl fluorides Organofluorides Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 21-hydroxysteroid - Progestogin-skeleton - Pregnane-skeleton - Steroid ester - 20-oxosteroid - 3-oxo-delta-1,4-steroid - 3-oxosteroid - Halo-steroid - 9-halo-steroid - 11-hydroxysteroid - 11-beta-hydroxysteroid - Oxosteroid - Delta-1,4-steroid - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Monocyclic benzene moiety - Benzenoid - Alpha-hydroxy ketone - Cyclic alcohol - Cyclic ketone - Secondary alcohol - Carboxylic acid ester - Fluorohydrin - Ketone - Halohydrin - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alcohol - Carbonyl group - Organooxygen compound - Primary alcohol - Organic oxide - Organic oxygen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Alkyl halide - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 496.600 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 496.226 Da
• Monoisotopic Mass: 496.226 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 1030.000
• 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: 1