3-O-Acetyloleanolic acid

Base Information

• Chemical Name: 3-O-Acetyloleanolic acid
• CAS No.: 4339-72-4
• Molecular Formula: C32H50O4
• Molecular Weight: 498.747
• DSSTox Substance ID: DTXSID20963002
• Nikkaji Number: J38.484D
• Wikidata: Q72497776
• Metabolomics Workbench ID: 138558
• ChEMBL ID: CHEMBL486822
• Mol file: 4339-72-4.mol

Synonyms:3-acetyloleanolic acid;3-O-acetyloleanolic acid;oleanolic acid 3-acetate

Chemical Property of 3-O-Acetyloleanolic acid

Chemical Property:

• Vapor Pressure: 3.22E-14mmHg at 25°C
• Melting Point: 265-268 °C
• Refractive Index: 1.545
• Boiling Point: 564.4 °C at 760 mmHg
• PKA: 4.63±0.70(Predicted)
• Flash Point: 170.4 °C
• PSA: 63.60000
• Density: 1.10g/cm³
• LogP: 7.80440
• Storage Temp.: 2-8°C
• XLogP3: 8.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 498.37091007
• Heavy Atom Count: 36
• Complexity: 992

Purity/Quality:

99%, ^*data from raw suppliers

3-O-acetyloleanolic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C
• Isomeric SMILES: CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)C

Technology Process of 3-O-Acetyloleanolic acid

There total 8 articles about 3-O-Acetyloleanolic acid 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:

(4aS,6aS,6bR,10S,12aR,12bR)-10-Acetoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2H-picene-4a-carboxylic acid (2S,3R,4S,5R)-3,4,5-trihydroxy-tetrahydro-pyran-2-yl ester (94795-66-1,94795-67-2) → 3-O-acetyloleanolic acid (4339-72-4,25493-91-8,32208-35-8) + methyl-β-D-xylopyranoside (612-05-5) + methyl-α-D-xylopyranoside (91-09-8)

Guidance literature:

With 2,6-dimethylpyridine; methanol; lithium iodide; for 16h; Heating;

DOI:10.1016/S0040-4039(01)81487-8

Reference yield:

methanol (67-56-1) + (4aS,6aS,6bR,10S,12aR,12bR)-10-Acetoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2H-picene-4a-carboxylic acid (2S,3R,4S,5R)-3,4,5-trihydroxy-tetrahydro-pyran-2-yl ester (94795-66-1,94795-67-2) → 3-O-acetyloleanolic acid (4339-72-4,25493-91-8,32208-35-8) + methyl-β-D-xylopyranoside (612-05-5) + methyl-α-D-xylopyranoside (91-09-8)

Guidance literature:

With 2,6-dimethylpyridine; lithium iodide; for 16h; Heating;

DOI:10.1016/S0040-4039(01)81487-8

Reference yield:

β-D-glucopyranosyl oleanolate (14162-53-9) → 3-O-acetyloleanolic acid (4339-72-4,25493-91-8,32208-35-8) + levoglucosan (498-07-7)

Guidance literature:

With N,N-dimethyl-formamide; lithium iodide;

DOI:10.1016/S0040-4039(01)81487-8

upstream raw materials:

methanol

(4aS,6aS,6bR,10S,12aR,12bR)-10-Acetoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2H-picene-4a-carboxylic acid (2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yl ester

(4aS,6aS,6bR,10S,12aR,12bR)-10-Acetoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2H-picene-4a-carboxylic acid (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl ester

(4aS,6aS,6bR,10S,12aR,12bR)-10-Acetoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2H-picene-4a-carboxylic acid (2S,3R,4S,5R)-3,4,5-trihydroxy-tetrahydro-pyran-2-yl ester

Downstream raw materials:

Oleanolsaeuremethylester-acetat

(4aS,6aS,6bR,10S,12aR)-methyl 10-acetoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

3β-acetoxy-13-hydroxy-12-oxo-oleanan-28-oic acid-lactone

11α,12α-epoxy-oleanan-28->13-olide-3β-yl acetate

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