Baccatin VI

Base Information

• Chemical Name: Baccatin VI
• CAS No.: 57672-79-4
• Molecular Formula: C37H46O14
• Molecular Weight: 714.75
• Nikkaji Number: J12.185A
• Wikidata: Q105273906
• Mol file: 57672-79-4.mol

Synonyms:baccatin VI

Chemical Property of Baccatin VI

Chemical Property:

• Boiling Point: 716.6 °C at 760 mmHg
• PKA: 12.43±0.70(Predicted)
• Flash Point: 212.1 °C
• PSA: 187.26000
• Density: 1.33 g/cm³
• LogP: 3.15680
• Storage Temp.: Refrigerator
• Solubility.: Acetone (Slightly), Chloroform (Slightly), Ethyl Acetate (Slightly)
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 13
• Exact Mass: 714.28875614
• Heavy Atom Count: 51
• Complexity: 1490

Purity/Quality:

NLT 98% ^*data from raw suppliers

BaccatinVI ^*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)C5=CC=CC=C5)(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)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
• Uses: A taxane derivative, a neoplasm inhibitor to ovarian and breast cancers found in Taxus species

Technology Process of Baccatin VI

There total 1 articles about Baccatin VI 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) + 13-acetyl-9-dihydrobaccatin III (142203-65-4) → baccatine VI (57672-79-4)

Guidance literature:

With pyridine; Ambient temperature;

DOI:10.1139/v95-084

Reference yield:

baccatine VI (57672-79-4) → 13-deacetoxy-4-deacetyl-2-debenzoyloxy-2,13-dioxobaccatine VI

Guidance literature:

Multi-step reaction with 2 steps

1: 67 percent / KCN / methanol / 96 h / Ambient temperature

2: 75 percent / Dess-Martin periodinane / CH₂Cl₂ / Ambient temperature

With potassium cyanide; Dess-Martin periodane; In methanol; dichloromethane;

upstream raw materials:

acetic anhydride

13-acetyl-9-dihydrobaccatin III

Refernces