21-Hydroxypregnenolone - ≥95% , CAS No.1164-98-3

CAS: 1164-98-3 Cat. No.: H336274 Peso molecular: 332.48

GRADE & PURITY ≥95%

Synonyms

EA039D84-79F8-4E8B-9C7F-A8B8117EE51F | GBA | 3b,21-Dihydroxy-5-pregnen-20-one | 3b,21-dihydroxy-Pregn-5-en-20-one | (3beta)-3,21-dihydroxypregn-5-en-20-one | 21-Hydroxypregnenolone | 5-Pregnen-3.beta.,21-diol-20-one | Pregn-5-en-20-one, 3,21-dihydroxy-, (

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

EA039D84-79F8-4E8B-9C7F-A8B8117EE51F | GBA | 3b, 21-Dihydroxy-5-pregnen-20-one | 3b, 21-dihydroxy-Pregn-5-en-20-one | (3beta)-3, 21-dihydroxypregn-5-en-20-one | 21-Hydroxypregnenolone | 5-Pregnen-3.beta., 21-diol-20-one | Pregn-5-en-20-one, 3, 21-dihydroxy-, (

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

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

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504758088
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758088
• Sonrisas canónicas: CC12CCC3C(C1CCC2C(=O)CO)CC=C4C3(CCC(C4)O)C
• IUPAC Name: 2-hydroxy-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• InChIKey: MOIQRAOBRXUWGN-WPWXJNKXSA-N
• INCHI: 1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1
• Isómeros SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CC=C4[C@@]3(CC[C@@H](C4)O)C
• Peso molecular: 332.48
• Reaxy-Rn: 2061604
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2061604&ln=

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 3-beta-hydroxysteroids 3-beta-hydroxy delta-5-steroids Delta-5-steroids Alpha-hydroxy ketones Secondary alcohols Cyclic alcohols and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: 21-hydroxysteroid - Progestogin-skeleton - Pregnane-skeleton - 20-oxosteroid - 3-hydroxy-delta-5-steroid - 3-hydroxysteroid - 3-beta-hydroxysteroid - 3-beta-hydroxy-delta-5-steroid - Oxosteroid - Delta-5-steroid - Alpha-hydroxy ketone - Cyclic alcohol - Secondary alcohol - Ketone - Organic oxygen compound - Organooxygen compound - Primary alcohol - Carbonyl group - Hydrocarbon derivative - Alcohol - Organic oxide - 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: 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

Objetivos asociados (humanos)

UGT1A4 Tbio UDP-glucuronosyltransferase 1A4 (288 Activities)

Discover Target: UGT1A4

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

UGT2B7 Tchem UDP-glucuronosyltransferase 2B7 (787 Activities)

Discover Target: UGT2B7

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Chloroform (Sparingly), DMSO (Slightly), Methanol (Slightly)
• Punto de fusión (°C): 181.59° C
• Peso molecular: 332.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 332.235 Da
• Monoisotopic Mass: 332.235 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 567.000
• 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