17a-hydroxy-4-pregnen-3,11,20-trione - Moligand™ , CAS No.1882-82-2

CAS: 1882-82-2 Cat. No.: A332917 Peso molecular: 344.44 Número EC: 217-541-5

GRADE & PURITY Moligand™

Synonyms

4-Pregnen-17alpha-ol-3,11,20-trione | A856588 | GTPL3450 | 17a-hydroxy-4-pregnen-3,11,20-trione | 6-PREGN-4-EN-17.ALPHA.-OL-3,11,20-TRIONE | Gerovital H3 | 21-Deoxycortisone | 60A688J7YQ | EINECS 217-541-5 | deoxycortisone | Q27077018 | UNII-60A688J7YQ |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

4-Pregnen-17alpha-ol-3, 11, 20-trione | A856588 | GTPL3450 | 17a-hydroxy-4-pregnen-3, 11, 20-trione | 6-PREGN-4-EN-17.ALPHA.-OL-3, 11, 20-TRIONE | Gerovital H3 | 21-Deoxycortisone | 60A688J7YQ | EINECS 217-541-5 | deoxycortisone | Q27077018 | UNII-60A688J7YQ |

Especificaciones y pureza

Moligand™

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

Moligand™

Nombres e identificadores

• Sonrisas canónicas: CC(=O)C1(CCC2C1(CC(=O)C3C2CCC4=CC(=O)CCC34C)C)O
• IUPAC Name: (8S,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
• InChIKey: PUKLDDOGISCFCP-JSQCKWNTSA-N
• INCHI: 1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-16,18,25H,4-9,11H2,1-3H3/t15-,16-,18+,19-,20-,21-/m0/s1
• Isómeros SMILES: CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O
• Peso molecular: 344.44
• Reaxy-Rn: 3460678
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3460678&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-4-steroids 17-hydroxysteroids 11-oxosteroids Delta-4-steroids Cyclohexenones Tertiary alcohols Alpha-hydroxy ketones Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 20-oxosteroid - 3-oxo-delta-4-steroid - 3-oxosteroid - 17-hydroxysteroid - Oxosteroid - 11-oxosteroid - Hydroxysteroid - Delta-4-steroid - Cyclohexenone - Alpha-hydroxy ketone - Tertiary alcohol - Cyclic alcohol - Cyclic ketone - Ketone - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Alcohol - 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

Propiedades químicas y físicas

• Punto de fusión (°C): >190° C (dec.)
• Peso molecular: 344.400 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 344.199 Da
• Monoisotopic Mass: 344.199 Da
• Topological Polar Surface Area: 71.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 707.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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