Hederagenin methyl ester

Base Information

• Chemical Name: Hederagenin methyl ester
• CAS No.: 17736-04-8
• Molecular Formula: C₃₁H₅₀O₄
• Molecular Weight: 486.736
• UNII: 3M463IF95D
• ChEMBL ID: CHEMBL4763379
• DSSTox Substance ID: DTXSID80170290
• Nikkaji Number: J607.632G
• Wikidata: Q27257624

Synonyms:Hederagenin methyl ester;Methyl hederagenin;Methyl hederagenate;Caulosapogenin, methyl ester;Hederagenin methyl ester [MI];UNII-3M463IF95D;3M463IF95D;17736-04-8;Olean-12-en-28-oic acid, 3beta,23-dihydroxy-, methyl ester;Olean-12-en-28-oic acid, 3,23-dihydroxy-, methyl ester, (3beta,4alpha)-;CHEMBL4763379;SCHEMBL12958651;DTXSID80170290;Q27257624;OLEAN-12-EN-28-OIC ACID, 3.BETA.,23-DIHYDROXY-, METHYL ESTER;OLEAN-12-EN-28-OIC ACID, 3,23-DIHYDROXY-, METHYL ESTER, (3.BETA.,4.ALPHA.)-

Chemical Property of Hederagenin methyl ester

Chemical Property:

• XLogP3: 7.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 486.37091007
• Heavy Atom Count: 35
• Complexity: 923

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)OC)C
• Isomeric SMILES: C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)(C)CO)O

Technology Process of Hederagenin methyl ester

There total 2 articles about Hederagenin methyl ester 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:

diazomethane (186581-53-3,908094-01-9,334-88-3) + C53H86O22 → hedaragenin (465-99-6) + methyl hederageninate (17736-04-8) + prosapogenin (17184-21-3)

Guidance literature:

Multistep reaction;

DOI:10.1016/S0031-9422(00)98554-6

Reference yield:

C42H68O12 (29613-07-8) → L-rhamnose (73-34-7) + L-(+)-arabinose (87-72-9,608-45-7,608-46-8,608-47-9,2460-44-8,6748-95-4,6763-34-4,7261-26-9,7283-06-9,7283-07-0,7296-55-1,7296-56-2,7296-58-4,7296-59-5,7296-60-8,7296-61-9,7296-62-0,7322-30-7,10257-31-5,10257-32-6,10257-33-7,10257-34-8,10257-35-9,19982-83-3,20242-88-0,28697-53-2,36562-42-2,41546-41-2,89299-64-9,107655-34-5,115794-06-4,115794-07-5,130550-15-1,130606-21-2) + methyl hederageninate (17736-04-8)

Guidance literature:

for 5h; Heating; hydrolysis, reagent - 5percent HCl;

Reference yield: 100.0%

methyl o-formylbenzoate (4122-56-9) + methyl hederageninate (17736-04-8) → methyl (2R,4aR,6aR,6bS,8aS,14bR, 16aS)-2-(2-(methoxycarb-onyl)phenyl)-4a,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,6b, 7,8,9,10,11,12,12a,14,14a,14b,15,16,16a-octadecahydro-4H-piceno[3,4-d][1,3]dioxine-8a(4bH)-carboxylate

Guidance literature:

With toluene-4-sulfonic acid; In dichloromethane; at 20 ℃; for 1h;

DOI:10.1039/d0md00123f

upstream raw materials:

diazomethane

C₄₂H₆₈O₁₂

Downstream raw materials:

3β.23-dibenzoyloxy-oleanen-(12)-oic acid-(28)-methyl ester

(4aS,6aS,6bR,8aR,9R,12aR,12bR,14bS)-2,2,6a,6b,9,12a-Hexamethyl-10-oxo-9-trityloxymethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2H-picene-4a-carboxylic acid methyl ester

hedaragenin

oleanolic acid methyl ester

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