Taxcultine

Base Information

• Chemical Name: Taxcultine
• CAS No.: 153415-46-4
• Molecular Formula: C₄₄H₅₃NO₁₄
• Molecular Weight: 819.903
• DSSTox Substance ID: DTXSID80165323
• Nikkaji Number: J607.697A
• Wikidata: Q83034470
• Metabolomics Workbench ID: 143487
• ChEMBL ID: CHEMBL77236
• Mol file: 153415-46-4.mol

Synonyms:taxcultine

Chemical Property of Taxcultine

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 920.3°Cat760mmHg
• PKA: 11.94±0.20(Predicted)
• Flash Point: 510.4°C
• PSA: 224.78000
• Density: 1.36g/cm³
• LogP: 4.06230
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 15
• Exact Mass: 819.34660536
• Heavy Atom Count: 59
• Complexity: 1700

Purity/Quality:

95% ^*data from raw suppliers

TaxolD ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)O)(C(=O)C(C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O
• Isomeric SMILES: CCCC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O
• Uses: Taxol D is an impurity of Paclitaxel (P132500); an antineoplastic. Used in the study of structure and function of microtubles into tubulin. Paclitaxel is now used to treat patients with lung, ovarian, breast cancer, head and neck cancer, and advanced forms of Kaposi''s sarcoma. Paclitaxel is a mitotic inhibitor used in cancer chemotherapy.

Technology Process of Taxcultine

There total 5 articles about Taxcultine 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:

C53H61NO16 → N-butyryl-N-debenzoylpaclitaxel (153415-46-4)

Guidance literature:

With hydrazine hydrate; In ethanol; for 2h; Ambient temperature;

DOI:10.1016/S0031-9422(97)00712-7

Reference yield:

C59H75NO16Si → N-butyryl-N-debenzoylpaclitaxel (153415-46-4)

Guidance literature:

Multi-step reaction with 2 steps

1: HCl / methanol / 2 h / Ambient temperature

2: aq. hydrazine / ethanol / 2 h / Ambient temperature

With hydrogenchloride; hydrazine hydrate; In methanol; ethanol;

DOI:10.1016/S0031-9422(97)00712-7

Reference yield:

7-(triethylsilyl)baccatin III (115437-21-3) → N-butyryl-N-debenzoylpaclitaxel (153415-46-4)

Guidance literature:

Multi-step reaction with 3 steps

1: DMAP, DCC / toluene / 3 h / 70 °C

2: HCl / methanol / 2 h / Ambient temperature

3: aq. hydrazine / ethanol / 2 h / Ambient temperature

With hydrogenchloride; dmap; hydrazine hydrate; dicyclohexyl-carbodiimide; In methanol; ethanol; toluene;

DOI:10.1016/S0031-9422(97)00712-7

upstream raw materials:

butyryl chloride

7-(triethylsilyl)baccatin III