2-methyl-N-[4-methyl-2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-6-yl]pentadecanamide

Base Information

• Chemical Name: 2-methyl-N-[4-methyl-2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-6-yl]pentadecanamide
• CAS No.: 94452-17-2
• Molecular Formula: C₃₂H₄₉NO₉
• Molecular Weight: 591.742
• DSSTox Substance ID: DTXSID10915510
• Mol file: 94452-17-2.mol

Synonyms:6-HDA-MUBF-GP;6-hexadecanoylamino-4-methylumbelliferyl-beta-galactopyranoside;6-hexadecanoylamino-4-methylumbelliferyl-galactopyranoside

Chemical Property of 2-methyl-N-[4-methyl-2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-6-yl]pentadecanamide

Chemical Property:

• Vapor Pressure: 1.68E-25mmHg at 25°C
• Boiling Point: 778.3°Cat760mmHg
• Flash Point: 424.5°C
• PSA: 158.69000
• Density: 1.215g/cm³
• LogP: 4.77290
• XLogP3: 5.8
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 17
• Exact Mass: 591.34073214
• Heavy Atom Count: 42
• Complexity: 867

Purity/Quality:

98% ^*data from raw suppliers

6-Hexadecanoylamino-4-methylumbelliferyl b-D-galactopyranoside ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCCCC(C)C(=O)NC1=C(C=C2C(=C1)C(=CC(=O)O2)C)OC3C(C(C(C(O3)CO)O)O)O
• Isomeric SMILES: CCCCCCCCCCCCCC(C)C(=O)NC1=C(C=C2C(=C1)C(=CC(=O)O2)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
• Uses: A specific fluorogenic substrate of galactocerebrosidase for the diagnosis of Krabbe disease.

Technology Process of 2-methyl-N-[4-methyl-2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-6-yl]pentadecanamide

There total 7 articles about 2-methyl-N-[4-methyl-2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-6-yl]pentadecanamide 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: 58.0%

6-Hexadecanoylamino-4-methylumbelliferyl-β-O-tetraacetylgalactopyranoside (99542-01-5) → 6-Hexadecanoylamino-4-methylumbelliferyl-β-D-galactopyranoside (94452-17-2)

Guidance literature:

With sodium methylate; In methanol; acetonitrile; at 20 ℃; for 36h;

DOI:10.1007/BF00476373

Reference yield:

Sodium; 6-hexadecanoylamino-4-methyl-2-oxo-2H-chromen-7-olate (113808-19-8) → 6-Hexadecanoylamino-4-methylumbelliferyl-β-D-galactopyranoside (94452-17-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 62 percent / dimethylsulfoxide; tetrahydrofuran / 22 h / Heating

2: 58 percent / Sodium methanolate / methanol; acetonitrile / 36 h / 20 °C

With sodium methylate; In tetrahydrofuran; methanol; dimethyl sulfoxide; acetonitrile;

DOI:10.1007/BF00476373

Reference yield:

1-bromo-1-deoxy-2,3,4,6-tetra-O-acetyl-a-D-galactopyranoside (3068-32-4) → 6-Hexadecanoylamino-4-methylumbelliferyl-β-D-galactopyranoside (94452-17-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 62 percent / dimethylsulfoxide; tetrahydrofuran / 22 h / Heating

2: 58 percent / Sodium methanolate / methanol; acetonitrile / 36 h / 20 °C

With sodium methylate; In tetrahydrofuran; methanol; dimethyl sulfoxide; acetonitrile;

DOI:10.1007/BF00476373

upstream raw materials:

6-Hexadecanoylamino-4-methylumbelliferyl-β-O-tetraacetylgalactopyranoside

6-amino-7-hydroxy-4-methyl-2H-chromen-2-one

6-Hexadecanoylamino-4-methylumbelliferone

1-bromo-1-deoxy-2,3,4,6-tetra-O-acetyl-a-D-galactopyranoside

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