Lupeol benzoate

Base Information

• Chemical Name: Lupeol benzoate
• CAS No.: 1617-69-2
• Molecular Formula: C37H54 O2
• Molecular Weight: 530.835
• NSC Number: 43869,1151
• UNII: RL9B2A4AF1
• DSSTox Substance ID: DTXSID30936585
• Wikidata: Q27288175
• ChEMBL ID: CHEMBL300648

Synonyms:LUPEOL BENZOATE;1617-69-2;Lupeol benzoate [MI];NSC-1151;NSC-43869;3-O-Benzoyl-beta-lupeol;Lupeol, benzoate;UNII-RL9B2A4AF1;RL9B2A4AF1;Lup-20(29)-en-3-ol, benzoate, (3beta)-;Lup-20(29)-en-3-ol, 3-benzoate, (3beta)-;Lup-20(29)-en-3beta-ol, benzoate;Lup-20(30)-en-3beta-ol, benzoate;Lup-20(29)-en-3.beta.-ol, benzoate;NSC43869;Lup-20(29)-en-3-ol, benzoate, (3.beta.)-;CHEMBL300648;SCHEMBL4853929;DTXSID30936585;NSC1151;Lup-20(29)-en-3-yl benzoate;3-O-BENZOYL-.BETA.-LUPEOL;AKOS040752750;[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] benzoate;NCI60_004018;LUP-20(30)-EN-3.BETA.-OL, BENZOATE;Q27288175;LUP-20(29)-EN-3-OL, 3-BENZOATE, (3.BETA.)-

Chemical Property of Lupeol benzoate

Chemical Property:

• Vapor Pressure: 4.93E-13mmHg at 25°C
• Boiling Point: 570.7°C at 760 mmHg
• Flash Point: 255.6°C
• Density: 1.05g/cm³
• XLogP3: 12.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 530.412380961
• Heavy Atom Count: 39
• Complexity: 989

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C6=CC=CC=C6)C)C
• Isomeric SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C6=CC=CC=C6)C)C

Technology Process of Lupeol benzoate

There total 8 articles about Lupeol benzoate 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:

benzoyl chloride (98-88-4) → 3β-benzoyloxy-lup-20(29)-ene (1617-69-2)

Guidance literature:

With pyridine;

DOI:10.1002/hlca.193902201190 DOI:10.1002/ardp.19362740804 DOI:10.1002/hlca.19480310653

Reference yield:

lupenol (545-47-1) + benzoyl chloride (98-88-4) → 3β-benzoyloxy-lup-20(29)-ene (1617-69-2)

Guidance literature:

With pyridine;

Reference yield:

lupenol (545-47-1) → 3β-benzoyloxy-lup-20(29)-ene (1617-69-2)

Guidance literature:

(benzoylation);

upstream raw materials:

lupenol

benzoyl chloride

Downstream raw materials:

3β-benzoyloxy-29ξ-bromo-lup-20(29)-ene

3β-benzoyloxy-30-bromo-lup-20(29)-ene

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