Methyl 3alpha-((ethoxycarbonyl)oxy)-7alpha,12alpha-dihydroxycholan-24-oate

Base Information

• Chemical Name: Methyl 3alpha-((ethoxycarbonyl)oxy)-7alpha,12alpha-dihydroxycholan-24-oate
• CAS No.: 83861-28-3
• Molecular Formula: C₂₈H₄₆O₇
• Molecular Weight: 494.669
• European Community (EC) Number: 281-089-5
• DSSTox Substance ID: DTXSID601003966
• Nikkaji Number: J326.922A
• Mol file: 83861-28-3.mol

Synonyms:83861-28-3;EINECS 281-089-5;Methyl 3alpha-((ethoxycarbonyl)oxy)-7alpha,12alpha-dihydroxycholan-24-oate;Methyl 3alpha-[(ethoxycarbonyl)oxy]-7alpha,12alpha-dihydroxycholan-24-oate;SCHEMBL10365312;DTXSID601003966;NS00061447;Methyl 3-[(ethoxycarbonyl)oxy]-7,12-dihydroxycholan-24-oate

Chemical Property of Methyl 3alpha-((ethoxycarbonyl)oxy)-7alpha,12alpha-dihydroxycholan-24-oate

Chemical Property:

• PSA: 102.29000
• LogP: 4.71790
• XLogP3: 5.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 494.32435380
• Heavy Atom Count: 35
• Complexity: 785

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)OC1CCC2(C(C1)CC(C3C2CC(C4(C3CCC4C(C)CCC(=O)OC)C)O)O)C
• Isomeric SMILES: CCOC(=O)O[C@@H]1CC[C@@]2([C@H]3C[C@@H]([C@]4([C@H]([C@@H]3[C@@H](CC2C1)O)CC[C@@H]4[C@H](C)CCC(=O)OC)C)O)C

Technology Process of Methyl 3alpha-((ethoxycarbonyl)oxy)-7alpha,12alpha-dihydroxycholan-24-oate

There total 4 articles about Methyl 3alpha-((ethoxycarbonyl)oxy)-7alpha,12alpha-dihydroxycholan-24-oate 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: 90.0%

chloroformic acid ethyl ester (541-41-3) + Cholsaeure-methylester (861-83-6,1448-36-8,14772-93-1,20231-70-3,28050-54-6,28050-56-8,71883-63-1,71883-65-3,81702-92-3,81702-93-4,81702-94-5,110715-93-0,110715-94-1,110715-95-2,110715-96-3,110715-97-4,110769-71-6) → 3α-Ethoxycarbonyloxy-7α,12α-dihydroxy-5β-cholansaeure-methylester (21059-36-9,83861-28-3)

Guidance literature:

With pyridine;

DOI:10.1002/ardp.19813140205

Reference yield:

→ 3-O-Aethoxycarbonyl-cholsaeuremethylester; 3-O-Cathyl-cholsaeuremethylester (21059-36-9,83861-28-3)

Guidance literature:

aus Cholsaeure-methylester und Chlorameisensaeure-aethylester;

DOI:10.1021/jo01271a041

Reference yield:

→ Methyl-3α-Carbethoxy-7α,12α-dihydroxy-5β-cholanat (21059-36-9,83861-28-3)

Guidance literature:

aus Trihydroxycholanat I m. C2H5-COOCl;

DOI:10.1021/bi00874a018

upstream raw materials:

chloroformic acid ethyl ester

Cholsaeure-methylester

deoxycholic acid

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