17-Epiestriol

Base Information

• Chemical Name: 17-Epiestriol
• CAS No.: 1228-72-4
• Molecular Formula: C₁₈H₂₄O₃
• Molecular Weight: 288.387
• European Community (EC) Number: 641-794-4
• NSC Number: 84051
• UNII: 4G7IHY560Z
• DSSTox Substance ID: DTXSID00858947
• Nikkaji Number: J39.485H
• Wikipedia: 17%CE%B1-Epiestriol
• Wikidata: Q27096920
• Metabolomics Workbench ID: 35307
• ChEMBL ID: CHEMBL1232445
• Mol file: 1228-72-4.mol

Synonyms:17-Epiestriol;1228-72-4;17alpha-Estriol;UNII-4G7IHY560Z;17-epi-Estriol;4G7IHY560Z;16alpha,17alpha-estriol;(8R,9S,13S,14S,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;NSC 84051;NSC-84051;(16alpha,17alpha)-Estra-1,3,5(10)-Triene-3,16,17-Triol;Estra-1,3,5(10)-triene-3,16,17-triol, (16alpha,17alpha)-;Estra-1,3,5(10)-triene-3,16alpha,17alpha-triol (17-epi-Estriol);17a-estriol;Estriol Impurity E;16alpha-Hydroxy-17alpha-estradiol;16a,17a-Estriol;1,3,5(10)-Estratrien-3,16-alpha, 17-alpha-triol;17.ALPHA.-ESTRIOL;16a-Hydroxy-17a-estradiol;1,3,5(10)-Estratriene-3,16alpha,17alpha-triol;BIDD:ER0026;SCHEMBL223226;3,16alpha,17alpha-Trihydroxy-1,3,5(10)-estratriene;CHEMBL1232445;CHEBI:42156;DTXSID00858947;(8R,9S,13S,14S,16R,17S)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol;NSC84051;LMST02010049;AKOS040755521;DB07702;16.ALPHA.,17.ALPHA.-ESTRIOL;16.ALPHA.-HYDROXY-17.ALPHA.-ESTRADIOL;Estra-1,3,5(10)-triene-3,16a,17a-triol;estra-1(10),2,4-triene-3,16alpha,17alpha-triol;Q27096920;(16alpha,17alpha)-estra-1(10),2,4-triene-3,16,17-triol;ESTRA-1,3,5(10)-TRIENE-3,16.ALPHA.,17.ALPHA.-TRIOL;ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL, (16.ALPHA.,17.ALPHA.)-;(1S,2R,3aS,3bR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,2,7-triol;E3O

Chemical Property of 17-Epiestriol

Chemical Property:

• Vapor Pressure: 1.34E-09mmHg at 25°C
• Melting Point: 230 - 235 °C
• Boiling Point: 469°Cat760mmHg
• Flash Point: 220.8°C
• PSA: 60.69000
• Density: 1.255g/cm³
• LogP: 2.58000
• Storage Temp.: -20°C Freezer
• Solubility.: DMSO (Slightly), Ethanol (Slightly), Methanol (Slightly)
• XLogP3: 2.5
• 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

17-Epiestriol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O)O)CCC4=C3C=CC(=C4)O
• Uses: 17-Epiestriol (Estriol EP Impurity E) is a metabolite of Estradiol. A metabolite of Estradiol

Technology Process of 17-Epiestriol

There total 20 articles about 17-Epiestriol 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: 65.0%

N3-BOC-5-(hydroxymethyl)-4-methylimidazole (550340-81-3) + 2,3,4,5-tetrahydro-5-methyl-1H-pyrido[4,3-b]indol-1-one (122852-75-9) → alosetron (122852-42-0)

Guidance literature:

N₃-BOC-5-(hydroxymethyl)-4-methylimidazole; 2,3,4,5-tetrahydro-5-methyl-1H-pyrido[4,3-b]indol-1-one; With trifluoroacetic acid; In N,N-dimethyl-formamide; at 100 - 115 ℃;

With potassium carbonate; In water; pH=6.8 - 7; Product distribution / selectivity;

Reference yield: 58.0%

2,3,4,5-tetrahydro-5-methyl-1H-pyrido[4,3-b]indol-1-one (122852-75-9) + 4(5)-methyl-5(4)-hydroxymethylimidazole (29636-87-1) → alosetron (122852-42-0)

Guidance literature:

With methanesulfonic acid; In 1-methyl-pyrrolidin-2-one; at 20 - 135 ℃; for 21h; Schlenk technique; Inert atmosphere;

DOI:10.1021/acs.orglett.6b00884

Reference yield: 29.0%

4-hydroxymethyl-5-methylimidazole hydrochloride (38585-62-5) + 2,3,4,5-tetrahydro-5-methyl-1H-pyrido[4,3-b]indol-1-one (122852-75-9) → alosetron (122852-42-0)

Guidance literature:

In 1-methyl-pyrrolidin-2-one; at 140 ℃; for 4h; Inert atmosphere;

upstream raw materials:

3,16α-diacetoxy-1,3,5(10)-estratrien-17-one

4-hydroxymethyl-5-methylimidazole hydrochloride

sodium hydrogencarbonate

2,3,4,5-tetrahydro-5-methyl-1H-pyrido[4,3-b]indol-1-one

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