Baccatin IV

Base Information

• Chemical Name: Baccatin IV
• CAS No.: 57672-77-2
• Molecular Formula: C32H44O14
• Molecular Weight: 652.68300
• DSSTox Substance ID: DTXSID501346494
• Wikidata: Q104247064
• Mol file: 57672-77-2.mol

Synonyms:Baccatin IV;57672-77-2;DTXSID501346494;HY-N9168;AKOS032962133;FS-10043;CS-0158882;NS00093870;[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-2,4,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate

Chemical Property of Baccatin IV

Chemical Property:

• PSA: 187.26000
• LogP: 1.86290
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 12
• Exact Mass: 652.27310607
• Heavy Atom Count: 46
• Complexity: 1370

Purity/Quality:

99% ^*data from raw suppliers

BaccatinIV ≥98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
• Isomeric SMILES: CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C

Technology Process of Baccatin IV

There total 1 articles about Baccatin IV 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:

acetic anhydride (108-24-7) + 7,9-deacetyl baccatin IV → baccatin IV (57672-77-2)

Guidance literature:

With pyridine; at 70 ℃; for 0.5h;

DOI:10.1016/0031-9422(95)00672-9

upstream raw materials:

acetic anhydride

Refernces