Scymnol

Base Information

• Chemical Name: Scymnol
• CAS No.: 6785-34-8
• Molecular Formula: C27H48O6
• Molecular Weight: 468.6664
• DSSTox Substance ID: DTXSID10987196
• Nikkaji Number: J8.438G
• Wikipedia: 5Beta-Scymnol
• Wikidata: Q27121907
• Metabolomics Workbench ID: 36836
• Mol file: 6785-34-8.mol

Synonyms:5 beta-cholestane-3alpha,7 alpha,12 alpha,24,26,27-hexol;scymnol

Chemical Property of Scymnol

Chemical Property:

• Vapor Pressure: 2.73E-20mmHg at 25°C
• Melting Point: 187 °C(Solv: ethyl acetate (141-78-6))
• Boiling Point: 661.1°Cat760mmHg
• PKA: 14.31±0.10(Predicted)
• Flash Point: 281.3°C
• PSA: 121.38000
• Density: 1.192g/cm³
• LogP: 2.32580
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 468.34508925
• Heavy Atom Count: 33
• Complexity: 669

Purity/Quality:

≥98% （HPLC） ^*data from raw suppliers

SCYMNOL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCC(C(CO)CO)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
• Isomeric SMILES: C[C@H](CC[C@H](C(CO)CO)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

Technology Process of Scymnol

There total 15 articles about Scymnol 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: 100.0%

(24R,25R)-(+)-3α,7α,12α,24,26-pentahydroxy-5β-cholestan-27-yl sodium sulfate (140851-10-1) → scymnol (6785-34-8)

Guidance literature:

With methanol; Dowex 50W-X₈; for 12h; Ambient temperature;

DOI:10.1248/cpb.40.864

Reference yield:

diethyl 3α,24(R)-bis(tetrahydropyran-2-yloxy)-7α,12α-di(formyloxy)-5β-cholestane-26,27-dioate (859839-64-8) → scymnol (6785-34-8)

Guidance literature:

diethyl 3α,24(R)-bis(tetrahydropyran-2-yloxy)-7α,12α-di(formyloxy)-5β-cholestane-26,27-dioate; With lithium aluminium tetrahydride; In tetrahydrofuran; at -10 - 20 ℃;

With hydrogenchloride; In tetrahydrofuran; water; at 20 ℃; for 1h; pH=1;

With hydrogenchloride; In methanol; water; pH=1;

DOI:10.1071/CH04175

Reference yield:

Acetic acid (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-diacetoxy-17-[(R)-4-(tert-butyl-dimethyl-silanyloxy)-6-hydroxy-5-hydroxymethyl-1-methyl-hexyl]-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-12-yl ester → 3α,7α,12α-trihydroxycholan-24-ol (3758-71-2) + scymnol (6785-34-8)

Guidance literature:

With acetic acid; In tetrahydrofuran; at 40 ℃; for 72h;

upstream raw materials:

(24RS,25RS)-3α,7α,12α,24,26-pentahydroxy-5β-cholestan-27-yl sulfonic acid

acetic anhydride

(24RS,25RS)-3α,7α,12α,24,26-pentahydroxy-5β-cholestan-27-yl sodium sulfate

(24R,25R)-(+)-3α,7α,12α,24,26-pentahydroxy-5β-cholestan-27-yl sodium sulfate