Hydrocortisone 17-Butyrate 21-Propionate , Glucocorticoid receptor agonist, CAS No.72590-77-3, Glucocorticoid receptor agonist

CAS: 72590-77-3 Cat. No.: H352278 Peso molecular: 488.61 Número EC: 276-726-9 PubChem CID: 636398

Synonyms

Pregn-4-ene-3,20-dione, 11-hydroxy-17-(1-oxobutoxy)-21-(1-oxopropyl)-, (11beta)- | CHEBI:31675 | 17-Butyryloxy-11-beta-hydroxy-21-propionyloxy-4-pregnene-3,20-dione | HYDROCORTISONE BUTEPRATE (MART.) | DTXSID3048603 | LMST02030128 | EINECS 276-726-9 | 11b

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

Pregn-4-ene-3, 20-dione, 11-hydroxy-17-(1-oxobutoxy)-21-(1-oxopropyl)-, (11beta)- | CHEBI:31675 | 17-Butyryloxy-11-beta-hydroxy-21-propionyloxy-4-pregnene-3, 20-dione | HYDROCORTISONE BUTEPRATE (MART.) | DTXSID3048603 | LMST02030128 | EINECS 276-726-9 | 11b

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

AGONIST

Mecanismo de acción

Glucocorticoid receptor agonist

Propiedades del producto

• ALogP: 4.2

Nombres e identificadores

• Sonrisas canónicas: CCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)COC(=O)CC
• IUPAC Name: [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-propanoyloxyacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
• InChIKey: FOGXJPFPZOHSQS-AYVLZSQQSA-N
• INCHI: 1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1
• Isómeros SMILES: CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)COC(=O)CC
• PubChem CID: 636398
• Peso molecular: 488.61

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Pregnane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Gluco/mineralocorticoids, progestogins and derivatives
• Alternative Parents: Steroid esters 20-oxosteroids 3-oxo delta-4-steroids 11-beta-hydroxysteroids Delta-4-steroids Cyclohexenones Alpha-acyloxy ketones Dicarboxylic acids and derivatives Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - Steroid ester - 20-oxosteroid - 3-oxo-delta-4-steroid - 3-oxosteroid - 11-hydroxysteroid - 11-beta-hydroxysteroid - Oxosteroid - Hydroxysteroid - Delta-4-steroid - Cyclohexenone - Alpha-acyloxy ketone - Dicarboxylic acid or derivatives - Cyclic alcohol - Carboxylic acid ester - Cyclic ketone - Secondary alcohol - Ketone - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Alcohol - Organooxygen compound - Aliphatic homopolycyclic compound
• Descripción: 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: C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives

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

• Punto de fusión (°C): >65° C (dec.)
• Peso molecular: 488.600 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 488.277 Da
• Monoisotopic Mass: 488.277 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 938.000
• 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