Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate

Base Information

• Chemical Name: Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate
• CAS No.: 6626-42-2
• Molecular Formula: C19H18O4
• Molecular Weight: 414.4914
• NSC Number: 59873
• DSSTox Substance ID: DTXSID20984777
• Nikkaji Number: J130.682K
• Wikidata: Q27149030
• Mol file: 6626-42-2.mol

Synonyms:Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate;3,17-Bis(acetyloxy)estra-1,3,5(10)-trien-6-yl acetate #;CHEBI:79883;DTXSID20984777;LMXGPAGGDXVARU-ULHSUKCYSA-N;NSC59873;NSC-59873;Estra-1,3,5(10)-triene-3,6,7-triol, triacetate, (6.alpha.,17.beta.)-;Estra-1,3,5(10)-triene-3,6,17-triyl triacetate;Q27149030;Estra-1,5(10)-triene-3,6,7-triol, triacetate, (6.alpha.,17.beta.)-

Chemical Property of Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate

Chemical Property:

• Vapor Pressure: 2.47E-10mmHg at 25°C
• Melting Point: 143-144 °C(Solv: methanol (67-56-1))
• Boiling Point: 505.3°Cat760mmHg
• Flash Point: 217°C
• PSA: 78.90000
• Density: 1.22g/cm³
• LogP: 4.46140
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 414.20423867
• Heavy Atom Count: 30
• Complexity: 704

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC1CCC2C1(CCC3C2CC(C4=C3C=CC(=C4)OC(=O)C)OC(=O)C)C
• Isomeric SMILES: CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=C3C=CC(=C4)OC(=O)C)OC(=O)C)C

Technology Process of Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate

There total 3 articles about Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate 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:

→ 3,6,17-Triacetat v. 6α-Hydroxyoestradiol (6626-42-2) + estratriene-(1,3,5(10))-triyl-(3,6β,17β)-triacetate (6944-48-5)

Guidance literature:

With aluminum isopropoxide; isopropyl alcohol; benzene; Behandeln des Reaktionsprodukts mit Acetanhydrid und Pyridin;

DOI:10.1021/ja01511a044

Reference yield:

6-oxo-3,17β-estradiol diacetate (3434-45-5) + aluminum isopropoxide (555-31-7) + isopropyl alcohol (67-63-0,8013-70-5) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → 3,6,17-Triacetat v. 6α-Hydroxyoestradiol (6626-42-2) + estratriene-(1,3,5(10))-triyl-(3,6β,17β)-triacetate (6944-48-5)

Guidance literature:

und Behandeln des Reaktionsprodukts mit Acetanhydrid und Pyridin;

DOI:10.1021/ja01511a044

Reference yield:

→ 3,6,17-Triacetat v. 6α-Hydroxyoestradiol (6626-42-2)

Guidance literature:

6α-Hydroxy-oestradiol-3,17-diacetat (IIc), Acetanhydrid, Py.;

upstream raw materials:

6-oxo-3,17β-estradiol diacetate

aluminum isopropoxide

isopropyl alcohol

benzene

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