Licoricesaponin A3

Base Information

• Chemical Name: Licoricesaponin A3
• CAS No.: 118325-22-7
• Molecular Formula: C₄₈H₇₂O₂₁
• Molecular Weight: 985.087
• UNII: 88G00OJY89
• ChEMBL ID: CHEMBL594996
• DSSTox Substance ID: DTXSID001316022
• Metabolomics Workbench ID: 143230
• Nikkaji Number: J525.337C
• Wikidata: Q27269927
• Mol file: 118325-22-7.mol

Synonyms:Licoricesaponin A3;118325-22-7;Licorice-saponin A3;UNII-88G00OJY89;88G00OJY89;beta-D-Glucopyranosiduronic acid, (3beta,20beta)-29-(beta-D-glucopyranosyloxy)-11,29-dioxoolean-12-en-3-yl 2-o-beta-D-glucopyranuronosyl-;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;Licorice saponin A3;CHEMBL594996;DTXSID001316022;HY-N6982;AKOS040760517;MS-31837;CS-0101425;G16944;Q27269927;.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,20.BETA.)-29-(.BETA.-D-GLUCOPYRANOSYLOXY)-11,29-DIOXOOLEAN-12-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANURONOSYL-

Chemical Property of Licoricesaponin A3

Chemical Property:

• XLogP3: 1.9
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 21
• Rotatable Bond Count: 10
• Exact Mass: 984.45660930
• Heavy Atom Count: 69
• Complexity: 2050

Purity/Quality:

99%+, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)C
• Isomeric SMILES: C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O

Technology Process of Licoricesaponin A3

There total 1 articles about Licoricesaponin A3 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: 6.0%

C50H76O21 (118325-24-9) → glycyrrhizic acid 30-(β-D-glucopyranosyl) ester 6''-methyl ester (1185255-38-2) + glycyrrhizic acid 30-(β-D-glucopyranosyl) ester 6'-methyl ester (1185255-37-1) + licoricesaponin A3 (118325-22-7)

Guidance literature:

C₅₀H₇₆O₂₁; With water; potassium carbonate; In methanol; for 0.75h; pH=9;

With hydrogenchloride; In methanol; water;

DOI:10.1016/j.bmc.2009.05.043

Reference yield:

licorice-saponin A3 (118325-22-7) → glycyrrhetic acid + methyl beta-D-glucopyranoside (709-50-2) + methyl β-D-glucopyranosiduronic acid (4356-84-7,5155-45-3,5155-53-3,5241-02-1,5391-16-2,18486-39-0,46325-26-2,46325-27-3,73410-95-4,99094-38-9,134355-30-9,135414-77-6)

Guidance literature:

With hydrogenchloride; In methanol;

DOI:10.1248/cpb.36.3710

Reference yield:

licorice-saponin A3 (118325-22-7) → glycyrrhizin (1405-86-3,83896-44-0,103000-77-7,119479-05-9,142394-43-2)

Guidance literature:

With hydroxide; In water;

DOI:10.1248/cpb.36.3710

upstream raw materials:

C₅₀H₇₆O₂₁

Downstream raw materials:

C₅₀H₇₆O₂₁

C₅₀H₇₆O₂₁

glycyrrhizin

methyl beta-D-glucopyranoside

Refernces