(8R,9S,13S,14S,17S)-3-methoxy-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

Base Information

• Chemical Name: (8R,9S,13S,14S,17S)-3-methoxy-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
• CAS No.: 15236-73-4
• Molecular Formula: C20H28 O2
• Molecular Weight: 300.4351
• NSC Number: 52246
• DSSTox Substance ID: DTXSID70934484
• Nikkaji Number: J617.983E
• Wikidata: Q82910386
• Mol file: 15236-73-4.mol

Synonyms:4954-14-7;15236-73-4;(8R,9S,13S,14S,17S)-3-methoxy-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol;3-Methoxy-17-methylestra-1(10),2,4-trien-17-ol;3-Methoxy-17alpha-methylestra-1,3,5(10)trien-17beta-ol;NSC52246;17|A-Estradiol Dimethyl Ether;SCHEMBL11759141;DTXSID70934484;AZQAIRJYCUWZPD-SLHNCBLASA-N;NSC-52246;A812888;3-Methoxy-17-methylestra-1(10),2,4-trien-17-ol #;Estra-1,3,5(10)-triene,3,17-dimethoxy-,(17b)-(9ci);Estra-1,3,5(10)-triene,3,17-dimethoxy-, (17b)- (9CI);1,3,5(10)-Estratrien-17alpha-methyl-3,17beta-diol 3-methyl ether;3-Methoxy-17.alpha.-methylestra-1,3,5(10)-triene-17.beta.-ol;3-Methyl-17.alpha.-methylestra-1,3,5(10)-trien-17.beta.-ol;(8R,9S,13S,14S,17S)-3-methoxy-13,17-dimethyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol

Chemical Property of (8R,9S,13S,14S,17S)-3-methoxy-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

Chemical Property:

• Vapor Pressure: 3.64E-08mmHg at 25°C
• Boiling Point: 430.2°Cat760mmHg
• Flash Point: 184.1°C
• PSA: 29.46000
• Density: 1.086g/cm³
• LogP: 4.30230
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 300.208930132
• Heavy Atom Count: 22
• Complexity: 435

Purity/Quality:

3-Methoxy-17α-methylestra-1,3,5(10)trien-17β-ol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC3C(C1CCC2(C)O)CCC4=C3C=CC(=C4)OC
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=C3C=CC(=C4)OC
• Uses: 3-Methoxy-17α-methylestra-1,3,5(10)trien-17β-ol is an intermediate in the synthesis of Methyldienolone (M301600), an anabolic and androgenic steroid related to the primary male sex hormone, Testosterone (T155000).

Technology Process of (8R,9S,13S,14S,17S)-3-methoxy-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

There total 11 articles about (8R,9S,13S,14S,17S)-3-methoxy-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol 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: 99.0%

methylmagnesium bromide (75-16-1) + estrone 3-methyl ether (1624-62-0) → (8R,9S,13S,14S,17S)-3-methoxy-13,17-dimethyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol (15236-73-4)

Guidance literature:

In diethyl ether; benzene; for 2h; Inert atmosphere; Reflux;

DOI:10.1021/ja408971t

Reference yield: 90.0%

(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,13,14, 15,16-decahydrospiro[cyclopenta[a]phenanthrene-17,2'-oxirane] → (8R,9S,13S,14S,17S)-3-methoxy-13,17-dimethyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol (15236-73-4)

Guidance literature:

With dibutylmagnesium; 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane; In tetrahydrofuran; at 40 ℃; for 24h; regioselective reaction;

DOI:10.1021/jacs.0c05917

Reference yield: 20.0%

(8R,9S,13S,14S,17S)-17-Benzenesulfonylmethyl-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol (134778-41-9) → (8R,9S,13S,14S,17S)-3-methoxy-13,17-dimethyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol (15236-73-4) + (8S,9S,13S,14S)-3-methoxy-13-methyl-17-methylene-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene (35456-72-5)

Guidance literature:

With N,N,N,N,N,N-hexamethylphosphoric triamide; samarium diiodide; In tetrahydrofuran; at 22 ℃; for 1h;

DOI:10.1016/0040-4039(91)85009-T

upstream raw materials:

(8R,9S,13S,14S,17S)-17-Benzenesulfonylmethyl-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol

methyl magnesium iodide

estrone 3-methyl ether

diethyl ether

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