6beta-Hydroxycortisol

Base Information

• Chemical Name: 6beta-Hydroxycortisol
• CAS No.: 174866-45-6
• Molecular Formula: C21H31NO11
• Molecular Weight: 473.472
• NSC Number: 76163
• UNII: J37WKJ5Y50
• DSSTox Substance ID: DTXSID80425873
• Nikkaji Number: J431.691F
• Wikipedia: 6%CE%B2-Hydroxycortisol
• Wikidata: Q63393460
• Metabolomics Workbench ID: 200423
• ChEMBL ID: CHEMBL1389133
• Mol file: 174866-45-6.mol

Synonyms:6 beta-hydroxycortisol;6beta-hydroxycortisol

Chemical Property of 6beta-Hydroxycortisol

Chemical Property:

• Melting Point: 196-197°C
• Boiling Point: 838.8±65.0 °C(Predicted)
• PKA: 12.77±0.70(Predicted)
• PSA: 187.40000
• Density: 1.49±0.1 g/cm3(Predicted)
• LogP: -2.63800
• Storage Temp.: -20?C Freezer
• Solubility.: Methanol, Water
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 378.20423867
• Heavy Atom Count: 27
• Complexity: 716

Purity/Quality:

97% ^*data from raw suppliers

Benzyl2-Acetamido-2-deoxy-4-O-β-D-galactofuranosyl-α-D-glucopyranoside ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC(=O)C=C1C(CC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O
• Isomeric SMILES: C[C@]12CCC(=O)C=C1[C@@H](C[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O

Technology Process of 6beta-Hydroxycortisol

There total 4 articles about 6beta-Hydroxycortisol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 97.0%

benzyl 2-acetamido-3,6-di-O-benzoyl-2-deoxy-4-O-(2,3,5,6-tetra-O-benzoyl-β-D-galactofuranosyl)-α-D-glucopyranoside (174866-50-3) → N-{(2S,3R,4R,5S,6R)-2-Benzyloxy-5-[(2S,3R,4R,5S)-5-((R)-1,2-dihydroxy-ethyl)-3,4-dihydroxy-tetrahydro-furan-2-yloxy]-4-hydroxy-6-hydroxymethyl-tetrahydro-pyran-3-yl}-acetamide (174866-45-6)

Guidance literature:

With sodium methylate; In methanol; 1.) 0 deg C, 1 h, 2.) room temperature, 1 h;

DOI:10.1021/jo951934m

Reference yield:

Benzyl-2-acetamido-2-desoxy-3,6-di-O-dibenzoyl-α-D-glucopyranosid (82827-77-8) → N-{(2S,3R,4R,5S,6R)-2-Benzyloxy-5-[(2S,3R,4R,5S)-5-((R)-1,2-dihydroxy-ethyl)-3,4-dihydroxy-tetrahydro-furan-2-yloxy]-4-hydroxy-6-hydroxymethyl-tetrahydro-pyran-3-yl}-acetamide (174866-45-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) SnCl₄ / 1.) CH₂Cl₂, 0 deg C, 10 min, 2.) CH₂Cl₂, room temperature, 20 h

2: 97 percent / NaOMe / methanol / 1.) 0 deg C, 1 h, 2.) room temperature, 1 h

With sodium methylate; tin(IV) chloride; In methanol;

DOI:10.1021/jo951934m

Reference yield:

1,2,3,5,6-penta-O-benzoyl-D-galactofuranose (138811-45-7) → N-{(2S,3R,4R,5S,6R)-2-Benzyloxy-5-[(2S,3R,4R,5S)-5-((R)-1,2-dihydroxy-ethyl)-3,4-dihydroxy-tetrahydro-furan-2-yloxy]-4-hydroxy-6-hydroxymethyl-tetrahydro-pyran-3-yl}-acetamide (174866-45-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) SnCl₄ / 1.) CH₂Cl₂, 0 deg C, 10 min, 2.) CH₂Cl₂, room temperature, 20 h

2: 97 percent / NaOMe / methanol / 1.) 0 deg C, 1 h, 2.) room temperature, 1 h

With sodium methylate; tin(IV) chloride; In methanol;

DOI:10.1021/jo951934m

upstream raw materials:

benzyl 2-acetamido-3,6-di-O-benzoyl-2-deoxy-4-O-(2,3,5,6-tetra-O-benzoyl-β-D-galactofuranosyl)-α-D-glucopyranoside

Benzyl-2-acetamido-2-desoxy-3,6-di-O-dibenzoyl-α-D-glucopyranosid

1,2,3,5,6-penta-O-benzoyl-D-galactofuranose

benzyl 2-acetamido-2-deoxy-α-D-glucopyranoside

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