Soyacerebroside I

Base Information

• Chemical Name: Soyacerebroside I
• CAS No.: 114297-20-0
• Molecular Formula: C40H75 N O9
• Molecular Weight: 714.037
• UNII: OVF1RF8S49
• DSSTox Substance ID: DTXSID401316286
• Nikkaji Number: J1.294.398I,J353.465K,J3.407.850E
• ChEMBL ID: CHEMBL4203036
• Mol file: 114297-20-0.mol

Synonyms:1-O-glucopyranosyl-2-N-(2'-hydroxypalmitoyl)octadecasphinga-4,8-dienine;soya-cerebroside I

Chemical Property of Soyacerebroside I

Chemical Property:

• Vapor Pressure: 2.41E-35mmHg at 25°C
• Melting Point: 192-197 °C
• Boiling Point: 870.1°Cat760mmHg
• PKA: 12.89±0.70(Predicted)
• Flash Point: 480°C
• PSA: 168.94000
• Density: 1.09g/cm³
• LogP: 6.52490
• XLogP3: 9.6
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 32
• Exact Mass: 713.54418297
• Heavy Atom Count: 50
• Complexity: 857

Purity/Quality:

HPLC≥95% ^*data from raw suppliers

SoyacerebrosideI ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=CCCCCCCCCC)O)O
• Isomeric SMILES: CCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C/CCCCCCCCC)O)O

Technology Process of Soyacerebroside I

There total 41 articles about Soyacerebroside I 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: 95.0%

(2S,3R,4E,8E)-2-<(2R)-2-<(2R)-2-Acetoxy-2-phenylacetoxy>hexadecanoylamino>-1-(β-D-glucopyranosyloxy)-4,8-octadecadien-3-ol (114200-61-2) → (2′R)-N-{(1S,2R,3E,7E)-1-[(β-D-glucopyranosyloxy)methyl]-2-hydroxyheptadeca-3,7-dien-1-yl}-2-hydroxyhexadecanamide (114297-20-0)

Guidance literature:

With potassium carbonate; In methanol; dichloromethane;

Reference yield: 93.0%

(2S,3R,4E,8E,2'R)-2-(2'-acetoxyhexadecanoyl)amino-3-O-acetyl-1-O-(2,3,4,6-tetra-O-benzoyl-β-D-glucopyranosyl)-4,8-octadiene-1,3-diol (262592-98-3) → (2′R)-N-{(1S,2R,3E,7E)-1-[(β-D-glucopyranosyloxy)methyl]-2-hydroxyheptadeca-3,7-dien-1-yl}-2-hydroxyhexadecanamide (114297-20-0)

Guidance literature:

With sodium methylate; In tetrahydrofuran; methanol; at 5 - 10 ℃; for 2h;

DOI:10.1016/S0040-4020(99)01018-2

Reference yield: 83.0%

(2S,3R,4E,8E,2'R)-N-(2'-hydroxyhexadecanoyl)-1-O-(tetra-O-acetyl-β-D-glucopyranosyl)-4,8-sphingadienine (115018-47-8) → (2′R)-N-{(1S,2R,3E,7E)-1-[(β-D-glucopyranosyloxy)methyl]-2-hydroxyheptadeca-3,7-dien-1-yl}-2-hydroxyhexadecanamide (114297-20-0)

Guidance literature:

With sodium methylate; In tetrahydrofuran; methanol; for 2h; Ambient temperature;

upstream raw materials:

(2S,3R,4E,8E)-2-<(2R)-2-<(2R)-2-Acetoxy-2-phenylacetoxy>hexadecanoylamino>-1-(β-D-glucopyranosyloxy)-4,8-octadecadien-3-ol

(2S,3R,4E,8E,2'R)-N-(2'-hydroxyhexadecanoyl)-1-O-(tetra-O-acetyl-β-D-glucopyranosyl)-4,8-sphingadienine

(2S,3R,4E,8E,2'R)-2-(2'-acetoxyhexadecanoyl)amino-3-O-acetyl-1-O-(2,3,4,6-tetra-O-benzoyl-β-D-glucopyranosyl)-4,8-octadiene-1,3-diol

(2S,3R,2'R,4E,8E)-2-(hexadecanoylamino)-4,8-octadecadiene-1,3,2′-triol

Downstream raw materials:

methyl (R)-2-hydroxyhexadecanoate

(4E,8E)-2-amino-1,3-dihydroxy-4,8-octadecadiene

methyl beta-D-glucopyranoside

methyl 2-hydroxypalmitate

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