Estra-1,3,5(10)-triene-3,17beta-diol dibutyrate

Base Information

• Chemical Name: Estra-1,3,5(10)-triene-3,17beta-diol dibutyrate
• CAS No.: 63042-23-9
• Molecular Formula: C26H36O4
• Molecular Weight: 412.569
• European Community (EC) Number: 263-808-4
• UNII: VQZ6UH9WLR
• DSSTox Substance ID: DTXSID50978982
• Nikkaji Number: J307.166I
• Wikipedia: Estradiol_dibutyrate
• Wikidata: Q56678995
• Mol file: 63042-23-9.mol

Synonyms:Estradiol dibutyrate;63042-23-9;VQZ6UH9WLR;EINECS 263-808-4;Estra-1,3,5(10)-triene-3,17beta-diol dibutyrate;UNII-VQZ6UH9WLR;SCHEMBL9404737;DTXSID50978982;C26H36O4;C26-H36-O4;Estra-1,3,5(10)-triene-3,17beta-diol dibutanoate;(17beta)-Estra-1,3,5(10)-triene-3,17-diol dibutanoate;Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-, dibutanoate;[(8R,9S,13S,14S,17S)-3-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoate

Chemical Property of Estra-1,3,5(10)-triene-3,17beta-diol dibutyrate

Chemical Property:

• PSA: 52.60000
• LogP: 5.96010
• XLogP3: 5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 412.26135963
• Heavy Atom Count: 30
• Complexity: 631

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)CCC)C
• Isomeric SMILES: CCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)CCC)C

Technology Process of Estra-1,3,5(10)-triene-3,17beta-diol dibutyrate

There total 1 articles about Estra-1,3,5(10)-triene-3,17beta-diol dibutyrate 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:

butanoic acid anhydride (106-31-0) + estradiol (50-28-2) → 3.17β-dibutyryloxy-estratriene-(1.3.5(10)) (63042-23-9)

Guidance literature:

With pyridine; at 115 ℃;

DOI:10.1002/hlca.19370200137

Reference yield:

3.17β-dibutyryloxy-estratriene-(1.3.5(10)) (63042-23-9) → 1,3,5(10)-Estratriene-3,17β-diol 17-propionate (18069-79-9)

Guidance literature:

With methanol; sodium carbonate; at 20 ℃;

DOI:10.1002/hlca.19370200137

upstream raw materials:

butanoic acid anhydride

estradiol

Downstream raw materials:

1,3,5(10)-Estratriene-3,17β-diol 17-propionate