(8R,9S,13S,14S,17S)-2,4,16,16,17-pentadeuterio-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-diol

Base Information

• Chemical Name: (8R,9S,13S,14S,17S)-2,4,16,16,17-pentadeuterio-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-diol
• CAS No.: 221093-45-4
• Molecular Formula: C18H19D5O2
• Molecular Weight: 277.348
• European Community (EC) Number: 690-579-1
• DSSTox Substance ID: DTXSID40469516
• Wikidata: Q72471121
• Mol file: 221093-45-4.mol

Synonyms:221093-45-4;17beta-Estradiol-2,4,16,16,17-D5;Estradiol-d5;(8R,9S,13S,14S,17S)-2,4,16,16,17-pentadeuterio-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-diol;SCHEMBL1882520;DTXSID40469516;HY-B0141S2;CS-0129234;F90854;17beta-Estradiol-2,4,16,16,17-d5, 97 atom % D, 99% (CP);(1S,3aS,3bR,9bS,11aS)-11a-methyl(1,2,2,6,8-H)-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol;(8R, 9S, 13S, 14S, 17S)-2, 4, 16, 16, 17-pentadeuterio-13-methyl-6, 7, 8, 9, 11, 12, 14, 15-octahydrocyclopenta[a]phenanthrene-3, 17-diol

Chemical Property of (8R,9S,13S,14S,17S)-2,4,16,16,17-pentadeuterio-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-diol

Chemical Property:

• Melting Point: 178-179 °C(lit.)
• Boiling Point: 445.917 °C at 760 mmHg
• Flash Point: 209.634 °C
• PSA: 40.46000
• Density: 1.192 g/cm³
• LogP: 3.60920
• Storage Temp.: ?20°C
• XLogP3: 4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 277.209013734
• Heavy Atom Count: 20
• Complexity: 382

Purity/Quality:

97% ^*data from raw suppliers

17β-Estradiol-D5 solution 100?μg/mL in acetonitrile, ampule of 1?mL, certified reference material, Cerilliant? ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T,Xn,F
• Statements: 45-36-20/21/22-11
• Safety Statements: 53-45-36/37-16

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O
• Isomeric SMILES: [2H]C1=CC2=C(CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC([C@]4([2H])O)([2H])[2H])C)C(=C1O)[2H]

Technology Process of (8R,9S,13S,14S,17S)-2,4,16,16,17-pentadeuterio-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-diol

There total 1 articles about (8R,9S,13S,14S,17S)-2,4,16,16,17-pentadeuterio-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-diol 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: 95.0%

estrone-2,4,16,16-d4 (53866-34-5,350820-16-5) → 2,4,16,16,17-2H-estradiol-17β (221093-45-4,66789-03-5)

Guidance literature:

With lithium aluminium deuteride; In tetrahydrofuran; at 20 ℃; for 2.5h;

DOI:10.1016/j.steroids.2005.08.001

Reference yield:

2,4,16,16,17-2H-estradiol-17β (221093-45-4,66789-03-5) → 2,4,16,16,17α-D5-estradiol-17-stearate

Guidance literature:

Multi-step reaction with 2 steps

1: 83 percent / DMAP / pyridine / 0.5 h / 60 °C / microwave irradiation

2: 77 percent / KOH / 2-methyl-propan-2-ol / 1 h / 60 °C / microwave irradiation

With dmap; potassium hydroxide; In pyridine; tert-butyl alcohol;

DOI:10.1016/j.steroids.2005.08.001

upstream raw materials:

estrone-2,4,16,16-d₄

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