11a,16b,17,21-Tetrahydroxy-pregna-1,4-diene-3,20-dione - ≥97% , CAS No.13951-70-7

CAS: 13951-70-7 Cat. No.: T302804 Peso molecular: 376.44 Número EC: 237-731-1 PubChem CID: 11047056

GRADE & PURITY ≥97%

Synonyms

11beta,16alpha,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione | Q27289433 | NCGC00183124-01 | (11?,16?)-11,16,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione | SCHEMBL145096 | GREPAFLOXACIN HYDROCHLORIDE (MART.) | 16 | Pregna-1,4-diene-3,20-dione, 11,16,17,2

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

application：

11β,16α,17α,21-Tetrahydroxypregna-1,4-diene-3,20-dione (Budesonide EP Impurity A) is a metabolite of Budesonide (B689490), an anti-inflammatory agent. 

Specifications

Sinónimos

11beta, 16alpha, 17, 21-Tetrahydroxypregna-1, 4-diene-3, 20-dione | Q27289433 | NCGC00183124-01 | (11?, 16?)-11, 16, 17, 21-Tetrahydroxypregna-1, 4-diene-3, 20-dione | SCHEMBL145096 | GREPAFLOXACIN HYDROCHLORIDE (MART.) | 16 | Pregna-1, 4-diene-3, 20-dione, 11, 16, 17, 2

Especificaciones y pureza

≥97%

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.

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504765928
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765928
• Sonrisas canónicas: CC12CC(C3C(C1CC(C2(C(=O)CO)O)O)CCC4=CC(=O)C=CC34C)O
• IUPAC Name: (8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
• InChIKey: SEKYBDYVXDAYPY-ILNISADRSA-N
• INCHI: 1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-16,18,22,24-25,27H,3-4,8-10H2,1-2H3/t13-,14-,15-,16+,18+,19-,20-,21-/m0/s1
• Isómeros SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@]34C)O
• PubChem CID: 11047056
• Peso molecular: 376.44

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 20-oxosteroids 11-beta-hydroxysteroids 16-alpha-hydroxysteroids 17-hydroxysteroids 3-oxo delta-1,4-steroids Delta-1,4-steroids Tertiary alcohols Alpha-hydroxy ketones Cyclic ketones Cyclic alcohols and derivatives Secondary alcohols Polyols Organic oxides Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 21-hydroxysteroid - Pregnane-skeleton - 20-oxosteroid - 3-oxo-delta-1,4-steroid - 3-oxosteroid - 17-hydroxysteroid - 16-hydroxysteroid - 11-hydroxysteroid - 16-alpha-hydroxysteroid - 11-beta-hydroxysteroid - Oxosteroid - Delta-1,4-steroid - Tertiary alcohol - Cyclic alcohol - Alpha-hydroxy ketone - Secondary alcohol - Ketone - Cyclic ketone - Polyol - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Alcohol - Organic oxide - Primary alcohol - Aliphatic 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

Objetivos asociados (humanos)

CYP3A5 Tclin Cytochrome P450 3A5 (525 Activities)

Discover Target: CYP3A5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO (Slightly), Methanol (Slightly, Heated)
• Índice de refracción: 1.629
• Punto de inflamación (°C): 325.6ºC
• Punto de ebullición (°C): 591.5ºC
• Punto de fusión (°C): 235-238ºC
• Peso molecular: 376.400 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 376.189 Da
• Monoisotopic Mass: 376.189 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 756.000
• 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

Referencias

1. Zhang Rui Xue, Lu Weijia, Yan Xu, Deng Xudong, Wan Runrun, Song Zhejun, Liang Jiayan, Wang Xue-Ting, Cao Tingting, Chen Yan, Tam Paul K. H..  (2026)  Rectal nanoparticulate-hydrogel delivering budesonide to reduce enterohepatic drug metabolism and clearance.  Drug Delivery and Translational Research,      [PMID:] [10.1007/s13346-026-02095-9]