Estradiol monopalmitate

Base Information

• Chemical Name: Estradiol monopalmitate
• CAS No.: 5776-45-4
• Molecular Formula: C34H54 O3
• Molecular Weight: 510.801
• European Community (EC) Number: 227-300-6
• UNII: 1Q5Y448XT0
• DSSTox Substance ID: DTXSID00973346
• Nikkaji Number: J218.041C
• Wikipedia: Estradiol_palmitate
• Wikidata: Q24884528
• NCI Thesaurus Code: C76110
• Mol file: 5776-45-4.mol

Synonyms:estradiol 17-palmitate;estradiol-17beta-palmitate

Chemical Property of Estradiol monopalmitate

Chemical Property:

• Boiling Point: 608.9°Cat760mmHg
• Flash Point: 222.1°C
• PSA: 46.53000
• Density: 1.03g/cm³
• LogP: 9.64140
• XLogP3: 11.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 16
• Exact Mass: 510.40729558
• Heavy Atom Count: 37
• Complexity: 676

Purity/Quality:

99% ^*data from raw suppliers

Estradiol17-Palmitate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C
• Isomeric SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C
• Uses: Estradiol 17-Palmitate is a metabolite of estradiol (E888000) which is the major estrogen secreted by the premenopausal ovary.

Technology Process of Estradiol monopalmitate

There total 2 articles about Estradiol monopalmitate 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:

3.17β-dipalmitoyloxy-estratriene-(1.3.5(10)) (63042-27-3) → estradiol 17β-monopalmitate (5776-45-4)

Guidance literature:

With 1-butyl-3-methylimidazolium chloride; potassium hydroxide; In pyridine; toluene; at 80 ℃; for 0.0166667h; regioselective reaction; Microwave irradiation;

DOI:10.1016/j.steroids.2010.03.005

Reference yield:

estradiol (50-28-2) + n-hexadecanoyl chloride (112-67-4) → estradiol 17β-monopalmitate (5776-45-4)

Guidance literature:

With pyridine; sodium hydrogencarbonate; Yield given. Multistep reaction; 1.) 12 h, r.t., 2.) C₆H₆, CH₃OH, 50-55 deg C;

DOI:10.1002/oms.1210270612

upstream raw materials:

estradiol

n-hexadecanoyl chloride

3.17β-dipalmitoyloxy-estratriene-(1.3.5(10))