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

CAS: 55555-97-0 Cat. No.: H336213 Molecular Weight: 328.45 EC Number: 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

Overview

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

Specifications

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

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504773052
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773052
• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 328.45

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Chloroform (Soluble, Sonicated), DMSO (Slightly, Sonicated), Methanol (Slightly)
• Melt Point(°C): 196-197° C
• Molecular Weight: 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