Prednisolone Acetate - analytical standard , CAS No.52-21-1

CAS: 52-21-1 Cat. No.: P129282 Peso molecular: 402.48 Beilstein Registry Number: 3111798 Número EC: 200-134-1

GRADE & PURITY Analytical standard

Synonyms

EINECS 200-134-1 | Predni-H | BLEPHAMIDE COMPONENT PREDNISOLONE ACETATE | Meticortelone acetate | Predalone | PREDNISOLONE ACETATE COMPONENT OF CETAPRED | SULPHRIN COMPONENT PREDNISOLONE ACETATE | Pred forte (TN) | [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-di

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

EINECS 200-134-1 | Predni-H | BLEPHAMIDE COMPONENT PREDNISOLONE ACETATE | Meticortelone acetate | Predalone | PREDNISOLONE ACETATE COMPONENT OF CETAPRED | SULPHRIN COMPONENT PREDNISOLONE ACETATE | Pred forte (TN) | [2-[(8S, 9S, 10R, 11S, 13S, 14S, 17R)-11, 17-di

Especificaciones y pureza

analytical standard

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.

Grado

Analytical standard

Propiedades del producto

• ALogP: 2.4

Nombres e identificadores

• Sonrisas canónicas: CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)O
• IUPAC Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
• InChIKey: LRJOMUJRLNCICJ-JZYPGELDSA-N
• INCHI: 1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
• Isómeros SMILES: CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O
• WGK Alemania: 3
• RTECS: TU4152500
• Peso molecular: 402.48
• Beilstein: 3111798
• Reaxy-Rn: 3488845
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3488845&ln=

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: 20-oxosteroids 3-oxo delta-1,4-steroids 17-hydroxysteroids 11-beta-hydroxysteroids Delta-1,4-steroids Alpha-acyloxy ketones Tertiary alcohols Alpha-hydroxy ketones Secondary alcohols Cyclic ketones Cyclic alcohols and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 20-oxosteroid - 3-oxo-delta-1,4-steroid - 3-oxosteroid - 17-hydroxysteroid - 11-hydroxysteroid - 11-beta-hydroxysteroid - Hydroxysteroid - Oxosteroid - Delta-1,4-steroid - Alpha-acyloxy ketone - Alpha-hydroxy ketone - Tertiary alcohol - Cyclic alcohol - Ketone - Cyclic ketone - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Alcohol - Organooxygen compound - Organic oxide - 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: corticosteroid hormone

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

Objetivos asociados (humanos)

F2 Tclin Thrombin (11687 Activities)

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

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TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

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PDE4A Tclin Phosphodiesterase 4A (1943 Activities)

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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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HRH3 Tclin Histamine H3 receptor (10389 Activities)

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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

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Homo sapiens (32628 Activities)

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HepG2 (196354 Activities)

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HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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ERG Tbio Transcriptional regulator ERG (5589 Activities)

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microRNA 21 (64692 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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Objetivos asociados (no humanos)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Plasmodium falciparum (966862 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Rattus norvegicus (775804 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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SARS-CoV-2 (38078 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO 81 mg/mL Water <1 mg/mL Ethanol <1 mg/mL
• Punto de fusión (°C): 240-244℃
• Peso molecular: 402.500 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 402.204 Da
• Monoisotopic Mass: 402.204 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 827.000
• 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

Referencias

1. Huang Suiyuan, Sun Xuehua, Xin Jianwei, Ma Panpan, Zhang Yuqi, Cai Zhongyu, Wang Ji-Jiang.  (2025)  Molecularly imprinted hydrogels embedded with two-dimensional photonic crystals for the detection of dexamethasone/betamethasone sodium phosphate.  MICROCHIMICA ACTA,  192  (2): (1-11).  [PMID:39878789] [10.1007/s00604-025-06981-w]