11beta-Hydroxyestradiol

Base Information

• Chemical Name: 11beta-Hydroxyestradiol
• CAS No.: 5444-22-4
• Molecular Formula: C18H24O3
• Molecular Weight: 288.387
• NSC Number: 19616
• UNII: 3ZJH9S3FG1
• DSSTox Substance ID: DTXSID20280988
• Nikkaji Number: J607.965B
• Wikidata: Q27132233
• Metabolomics Workbench ID: 62455
• ChEMBL ID: CHEMBL1627558
• Mol file: 5444-22-4.mol

Synonyms:11beta-hydroxyestradiol;5444-22-4;CHEBI:62848;11beta-Hydroxy-17beta-estradiol;NSC-19616;estra-1,3,5(10)-triene-3,11beta,17beta-triol;3ZJH9S3FG1;E-2560;U-6814;1,3,5(10)-Estratrien-3,11alpha,17beta-triol;oestra-1,3,5(10)-triene-3,11beta,17beta-triol;NSC19616;UNII-3ZJH9S3FG1;SCHEMBL4906263;CHEMBL1627558;DTXSID20280988;11.BETA.-HYDROXYESTRADIOL;1,3,5-Estratrien-3,11.beta.,17.beta.-triol;Estra-1(10),2,4-triene-3,11,17-triol #;Q27132233;Estra-1,3,5(10)-triene-3,11,17-triol, (11beta,17beta)-;ESTRA-1,3,5(10)-TRIENE-3,11.BETA.,17.BETA.-TRIOL;ESTRA-1,3,5(10)-TRIENE-3,11,17-TRIOL, (11.BETA.,17.BETA.)-

Chemical Property of 11beta-Hydroxyestradiol

Chemical Property:

• Vapor Pressure: 1.54E-10mmHg at 25°C
• Boiling Point: 493.1°C at 760 mmHg
• Flash Point: 233.7°C
• PSA: 60.69000
• Density: 1.255g/cm³
• LogP: 2.58000
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 288.17254462
• Heavy Atom Count: 21
• Complexity: 411

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CC(C3C(C1CCC2O)CCC4=C3C=CC(=C4)O)O
• Isomeric SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O)O

Technology Process of 11beta-Hydroxyestradiol

There total 17 articles about 11beta-Hydroxyestradiol 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: 70.0%

C24H38O3Si → 11beta-Hydroxyestradiol (5444-22-4)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; at 0 - 20 ℃; for 1h;

Reference yield:

(8S,9S,10R,11S,13S,14S)-11-Hydroxy-10,13-dimethyl-7,8,9,10,11,12,13,14,15,16-decahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (898-84-0) → 11beta-Hydroxyestradiol (5444-22-4)

Guidance literature:

Multistep reaction; (i) (pyrolysis), (ii) LiAlH₄, THF;

DOI:10.1248/cpb.11.1022

Reference yield:

→ Oestra-1,3,5(10)-trien-3,11α,17β-triol (1464-61-5,5444-22-4,94246-53-4,94246-54-5,94323-78-1,136457-39-1)

Guidance literature:

3-Acetoxy-9α,11β-dihydroxy-oestra-1,3,5(10)-trien-17-on-11β-nitrat, NaBH4 (1);

upstream raw materials:

11beta-Hydroxyestrone

11β-hydroxyestrone 3,11-diacetate

11-Ketoestrone

(8S,9S,10R,11S,13S,14S)-11-Hydroxy-10,13-dimethyl-7,8,9,10,11,12,13,14,15,16-decahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

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