Allopregnane-3beta,20alpha-diol diacetate

Base Information

• Chemical Name: Allopregnane-3beta,20alpha-diol diacetate
• CAS No.: 6170-08-7
• Molecular Formula: C25H40O4
• Molecular Weight: 404.59
• European Community (EC) Number: 228-214-1
• UNII: CU640Z3Q9H
• Nikkaji Number: J211.436D
• Wikidata: Q27275785
• Metabolomics Workbench ID: 198483
• Mol file: 6170-08-7.mol

Synonyms:6170-08-7;Allopregnane-3beta,20alpha-diol diacetate;CU640Z3Q9H;[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;Allopregnan-3beta,20alpha-diol diacetate;(20S)-5alpha-Pregnane-3beta,20-diol diacetate;UNII-CU640Z3Q9H;EINECS 228-214-1;ALLOPREGNANE-3.BETA.,20.ALPHA.-DIOL DIACETATE;Q27275785;ALLOPREGNANE-3.BETA.,20.ALPHA.-DIOL DIACETATE [MI];PREGNANE-3,20-DIOL, DIACETATE, (3.BETA.,5.ALPHA.,20S)-

Chemical Property of Allopregnane-3beta,20alpha-diol diacetate

Chemical Property:

• PSA: 52.60000
• LogP: 5.52860
• XLogP3: 6.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 404.29265975
• Heavy Atom Count: 29
• Complexity: 659

Purity/Quality:

99% ^*data from raw suppliers

Allopregnan-3beta,20alpha-diol diacetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C)C)C)OC(=O)C
• Isomeric SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)OC(=O)C

Technology Process of Allopregnane-3beta,20alpha-diol diacetate

There total 17 articles about Allopregnane-3beta,20alpha-diol diacetate 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:

5α-pregnan-3β,20α-diol (566-56-3) + acetic anhydride (108-24-7) → UC1024 (6170-08-7)

Guidance literature:

With pyridine;

DOI:10.1021/ja01615a086

Reference yield:

pregnenolone acetate (906-83-2) → UC1024 (6170-08-7)

Guidance literature:

With ethanol; sodium; Acetylierung des Reaktionsprodukts;

Reference yield:

pregna-5,16-diene-3β,20αF-diol (1474-64-2) → UC1024 (6170-08-7)

Guidance literature:

Multi-step reaction with 2 steps

1: platinum; acetic acid / Hydrogenation

2: pyridine

With pyridine; acetic acid; platinum;

DOI:10.1021/ja01615a086

upstream raw materials:

pregnenolone acetate

3β,20α_F-diacetoxy-pregna-5,16-diene

3β,20α-diacetoxypregn-5-ene

5α-pregnan-3β,20α-diol

Downstream raw materials:

5α-pregnan-3β,20α-diol

Urandiol