Allopregnane-3beta,11beta,17alpha,21-tetrol-20-one

Base Information

• Chemical Name: Allopregnane-3beta,11beta,17alpha,21-tetrol-20-one
• CAS No.: 651-43-4
• Molecular Formula: C₂₁H₃₄O₅
• Molecular Weight: 366.498
• UNII: D1M0AC225V
• DSSTox Substance ID: DTXSID40498503
• Metabolomics Workbench ID: 37199
• Nikkaji Number: J7.073D
• Wikidata: Q27275971
• Mol file: 651-43-4.mol

Synonyms:651-43-4;Reichstein's substance V;Allopregnane-3beta,11beta,17alpha,21-tetrol-20-one;3beta-Allotetrahydrocortisol;2-hydroxy-1-[(3S,5S,8S,9S,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;D1M0AC225V;3beta,5alpha-tetrahydrocortisol;UNII-D1M0AC225V;3b-Allotetrahydrocortisol;Pregnan-20-one, 3,11,17,21-tetrahydroxy-, (3beta,5alpha,11beta)-;allo-3-beta-tetrahydrocortisol;SCHEMBL21328342;(+)-Allopregnane-3beta,11beta,17alpha,21-tetrol-20-one;5alpha-Pregnan-20-one, 3beta,11beta,17,21-tetrahydroxy-;Allopregnane-3beta,11beta,17alpha,21-tetrol-20-one [MI];DTXSID40498503;CHEBI:166779;5.alpha.-Pregnan-20-one, 3.beta.,11.beta.,17,21-tetrahydroxy-;3.BETA.-ALLOTETRAHYDROCORTISOL;Pregnan-20-one, 3,11,17,21-tetrahydroxy-, (3.beta.,5.alpha.,11.beta.)-;3.BETA.,5.ALPHA.-TETRAHYDROCORTISOL;Q27275971;ALLOPREGNANE-3.BETA.,11.BETA.,17.ALPHA.,21-TETROL-20-ONE;(+)-ALLOPREGNANE-3.BETA.,11.BETA.,17.ALPHA.,21-TETROL-20-ONE;ALLOPREGNANE-3.BETA.,11.BETA.,17.ALPHA.,21-TETROL-20-ONE [MI];2-hydroxy-1-[(1S,2S,5S,7S,10S,11S,14R,15S,17S)-5,14,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethan-1-one

Chemical Property of Allopregnane-3beta,11beta,17alpha,21-tetrol-20-one

Chemical Property:

• Vapor Pressure: 3.71E-14mmHg at 25°C
• Boiling Point: 545.1°C at 760 mmHg
• Flash Point: 297.6°C
• PSA: 97.99000
• Density: 1.253g/cm³
• LogP: 1.65330
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 366.24062418
• Heavy Atom Count: 26
• Complexity: 593

Purity/Quality:

98%min ^*data from raw suppliers

3BETA,11BETA,17ALPHA,21-TETROL-20-ONE ALLOPREGNANE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC(CC1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O
• Isomeric SMILES: C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O

Technology Process of Allopregnane-3beta,11beta,17alpha,21-tetrol-20-one

There total 9 articles about Allopregnane-3beta,11beta,17alpha,21-tetrol-20-one 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-Pregnantetrol-(3β,11β,17α,21)-on-(20) (53-02-1,302-91-0,651-43-4,15734-50-6,72051-58-2,80735-80-4,95118-71-1,95908-57-9)

Guidance literature:

4,5α-Dihydro-cortisol, Einwirkg. v. Rattenlebermikrosomen;

Reference yield:

→ 5β-Pregnantetrol-(3α,11β,17α,21)-on-(20) (53-02-1,302-91-0,651-43-4,15734-50-6,72051-58-2,80735-80-4,95118-71-1,95908-57-9)

Guidance literature:

4,5β-Dihydro-cortisol, Einwirkg. v. Rattenleber-cytoplasma;

Reference yield:

→ 20-Oxo-5α-pregnantetrol-(3α,11β,17α,21) (53-02-1,302-91-0,651-43-4,15734-50-6,72051-58-2,80735-80-4,95118-71-1,95908-57-9)

Guidance literature:

17,20;20,21-Bis-methylendioxy-allopregnandiol-(3α,11β), 1.) 50percentig. aq. AcOH, 0.5h, 2.) Aethylacetat-Extraktion;

DOI:10.1021/jo01061a056

upstream raw materials:

2-oxo-propionic acid

HYDROCORTISONE

Downstream raw materials:

5α-androstane-3,11,17-trione

3β,11β-dihydroxy-5α-androstan-17-one

Refernces