6β-Hydroxylevonorgestrel - ≥95% , CAS No.55555-97-0

CAS: 55555-97-0 Cat. No.: H336213 Peso molecular: 328.45 Número EC: 641-777-1 PubChem CID: 129318271

GRADE & PURITY ≥95%

Synonyms

6beta-Hydroxylevonorgestrel | 18,19-DINORPREGN-4-EN-20-YN-3-ONE, 13-ETHYL-6,17-DIHYDROXY-, (6.BETA.,17.ALPHA.)- | AKOS032958180 | UNII-Y643AOR6HN | (6beta,17alpha)-13-Ethyl-6,17-dihydroxy-18,19-dinorpregn-4-en-20-yn-3-one | Levonorgestrel Impurity H (6-be

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Descripción general

6β-Hydroxy Norgestrel is a hydroxylated impurity of Norgestrel .

Specifications

Sinónimos

6beta-Hydroxylevonorgestrel | 18, 19-DINORPREGN-4-EN-20-YN-3-ONE, 13-ETHYL-6, 17-DIHYDROXY-, (6.BETA., 17.ALPHA.)- | AKOS032958180 | UNII-Y643AOR6HN | (6beta, 17alpha)-13-Ethyl-6, 17-dihydroxy-18, 19-dinorpregn-4-en-20-yn-3-one | Levonorgestrel Impurity H (6-be

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: 504773052
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773052
• Sonrisas canónicas: CCC12CCC3C4CCC(=O)C=C4C(CC3C1CCC2(C#C)O)O
• IUPAC Name: (6R,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-6,17-dihydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
• InChIKey: LUDPEOWAWHAHEP-JUYLZWBTSA-N
• INCHI: 1S/C21H28O3/c1-3-20-9-7-15-14-6-5-13(22)11-17(14)19(23)12-16(15)18(20)8-10-21(20,24)4-2/h2,11,14-16,18-19,23-24H,3,5-10,12H2,1H3/t14-,15-,16-,18+,19-,20+,21+/m1/s1
• Isómeros SMILES: CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4[C@@H](C[C@H]3[C@@H]1CC[C@]2(C#C)O)O
• PubChem CID: 129318271
• Peso molecular: 328.45

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Estrane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Estrogens and derivatives
• Alternative Parents: 6-hydroxysteroids 3-oxo delta-4-steroids 17-hydroxysteroids Delta-4-steroids Cyclohexenones Ynones Tertiary alcohols Enones Acryloyl compounds Secondary alcohols Cyclic alcohols and derivatives Haloacetylenes and derivatives Acetylides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Estrogen-skeleton - 17-hydroxysteroid - Oxosteroid - Hydroxysteroid - 6-hydroxysteroid - 3-oxosteroid - 3-oxo-delta-4-steroid - Delta-4-steroid - Cyclohexenone - Ynone - Alpha,beta-unsaturated ketone - Tertiary alcohol - Enone - Cyclic alcohol - Acryloyl-group - Cyclic ketone - Secondary alcohol - Ketone - Haloacetylene or derivatives - Acetylide - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.
• 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

Propiedades químicas y físicas

• Solubilidad: Chloroform (Soluble, Sonicated), DMSO (Slightly, Sonicated), Methanol (Slightly)
• Punto de fusión (°C): 196-197° C
• Peso molecular: 328.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 328.204 Da
• Monoisotopic Mass: 328.204 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 641.000
• 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