6J9GJ44PA4

Base Information

• Chemical Name: 6J9GJ44PA4
• CAS No.: 1093-46-5
• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.457
• UNII: 6J9GJ44PA4
• ChEMBL ID: CHEMBL3273991
• Nikkaji Number: J358.498D
• Mol file: 1093-46-5.mol

Synonyms:6J9GJ44PA4;UNII-6J9GJ44PA4;3beta,5beta-Tetrahydronorethindrone;3beta,5beta-Tetrahydronorethisterone;1093-46-5;19-Nor-17alpha-pregn-20-yne-3beta,17-diol;17alpha-Ethynyl-5beta-estrane-3beta,17beta-diol;17alpha-Ethynyl-5beta-oestrane-3beta,17beta-diol;19-Nor-5beta,17alpha-pregn-20-yne-3beta,17-diol;17.alpha.-Ethynyl-5.beta.-estrane-3.beta.,17.beta.-diol;19-Norpregn-20-yne-3,17-diol, (3beta,5beta,17alpha)-;17-Ethynylestrane-3,17-diol #;CHEMBL3273991;DPDZKJQFRFZZCW-GZZXEUMKSA-N;3.BETA.,5.BETA.-TETRAHYDRONORETHINDRONE;3.BETA.,5.BETA.-TETRAHYDRONORETHISTERONE;19-NOR-17.ALPHA.-PREGN-20-YNE-3.BETA.,17-DIOL;17.ALPHA.-ETHYNYL-5.BETA.-OESTRANE-3.BETA.,17.BETA.-DIOL;19-NOR-5.BETA.,17.ALPHA.-PREGN-20-YNE-3.BETA.,17-DIOL;19-NORPREGN-20-YNE-3,17-DIOL, (3.BETA.,5.BETA.,17.ALPHA.)-

Chemical Property of 6J9GJ44PA4

Chemical Property:

• XLogP3: 3.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 302.224580195
• Heavy Atom Count: 22
• Complexity: 505

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC12CCC3C4CCC(CC4CCC3C1CCC2(C#C)O)O
• Isomeric SMILES: C[C@]12CC[C@@H]3[C@H]4CC[C@@H](C[C@H]4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)O

Technology Process of 6J9GJ44PA4

There total 3 articles about 6J9GJ44PA4 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: 59.0%

17β-Hydroxy-19-nor-5β,17α-pregn-20-yn-3-one (28044-91-9) → 5β,17α-19-norpregn-20-yn-3α,17-diol (25796-09-2) + 5β,17α-19-norpregn-20-yn-3β,17-diol (1093-46-5)

Guidance literature:

With sodium tetrahydroborate; In methanol; water; for 1h; Yields of byproduct given;

DOI:10.1016/0039-128X(91)90107-7

Reference yield:

→ 17α-Aethinyl-19-norandrostan-3β,17β-diol (1093-46-5,6424-05-1,16392-60-2,25796-09-2,77059-20-2)

Guidance literature:

17α-Aethinyl-19-norandrostan-17β-ol-3-on, NaBH4;

Reference yield:

→ 17α-Ethinyl-19-nor-androstan-3β,17β-diol (1093-46-5,6424-05-1,16392-60-2,25796-09-2,77059-20-2)

Guidance literature:

17α-Ethinyl-17β-hydroxy-19-nor-androstan-3-on, Dioxan, NaBH4;

upstream raw materials:

17β-Hydroxy-19-nor-5β,17α-pregn-20-yn-3-one