Hydroxydione hydrogen succinate

Base Information

• Chemical Name: Hydroxydione hydrogen succinate
• CAS No.: 80-96-6
• Molecular Formula: C25H36 O6
• Molecular Weight: 432.557
• European Community (EC) Number: 201-314-2
• UNII: 6LJJ67GNMV
• DSSTox Substance ID: DTXSID00861577
• Nikkaji Number: J192.580F
• Wikidata: Q27265106
• Metabolomics Workbench ID: 199124
• ChEMBL ID: CHEMBL2110850
• Mol file: 80-96-6.mol

Synonyms:Hydroxydione hydrogen succinate;80-96-6;Hydroxydionhydrogensuccinat;UNII-6LJJ67GNMV;6LJJ67GNMV;21-Hydroxy-5beta-pregnane-3,20-dione 21-(hydrogen succinate);EINECS 201-314-2;3,20-Dioxo-5beta-pregnan-21-yl hydrogensuccinat;5.beta.-Pregnane-3,20-dione, 21-hydroxy-, hydrogen succinate;Pregnane-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-, (5.beta.)-;Hydroxydione Succinic Acid;21-hydroxy-5beta-pregnan-3,20-dion-21-(hydrogensuccinat);Pregnane-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-, (5beta)-;CHEMBL2110850;DTXSID00861577;4-[2-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid;5beta-Pregnane-3,20-dione, 21-hydroxy-, succinate;Q27265106;21-HYDROXY-5.BETA.-PREGNANE-3,20-DIONE SUCCINATE;5.BETA.-PREGNANE-3,20-DIONE, 21-HYDROXY-, SUCCINATE;3-[(3,20-Dioxo-5beta-pregnan-21-yl)oxycarbonyl]propanoic acid;4-(2-((5R,8R,9S,10S,13S,14S,17S)-10,13-DIMETHYL-3-OXO-1,2,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA(A)PHENANTHREN-17-YL)-2-OXO-ETHOXY)-4-OXO-BUTANOIC ACID

Chemical Property of Hydroxydione hydrogen succinate

Chemical Property:

• PSA: 97.74000
• LogP: 4.19150
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 432.25118886
• Heavy Atom Count: 31
• Complexity: 774

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4C(=O)COC(=O)CCC(=O)O)C
• Isomeric SMILES: C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)COC(=O)CCC(=O)O)C

Technology Process of Hydroxydione hydrogen succinate

There total 3 articles about Hydroxydione hydrogen succinate 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:

→ 21-Hydrogensuccinoyloxy-3,20-dioxo-pregnan (80-96-6,2586-70-1,13073-36-4)

Guidance literature:

Deoxycorticosteron-21-bernsteinsaeurehalbester, H2 (Pd/C), NaHCO3, Na2CO3;

Reference yield:

21-Hydroxyprogesterone (64-85-7) → succinic acid mono-(3,20-dioxo-5β-pregnan-21-yl ester) (80-96-6)

Guidance literature:

Multi-step reaction with 2 steps

1: palladium/CaCO₃; ethanol / Hydrogenation

2: pyridine

With pyridine; Lindlar's catalyst; ethanol;

Reference yield:

succinic acid anhydride (108-30-5) + 21-hydroxy-5β-pregnane-3,20-dione (303-01-5) → succinic acid mono-(3,20-dioxo-5β-pregnan-21-yl ester) (80-96-6)

Guidance literature:

With pyridine;

upstream raw materials:

succinic acid anhydride

21-hydroxy-5β-pregnane-3,20-dione

21-Hydroxyprogesterone

Refernces

REACTION OF BENZOFURAZAN 1-OXIDE WITH 1-(2-NAPHTHYL)- AND 1-HETARYL-BUTANE-1,3-DIONES; PREPARATION OF ARYL AND HETARYL 2-QUINOXALINYL KETONES

10.1016/S0040-4020(01)89090-6

The research focuses on the synthesis of aryl and hetaryl 2-quinoxalinyl ketones through the reaction of benzofurazan 1-oxide (BFO) with 1-aryl- and 1-hetaryl-butane-1,3-diones, followed by reduction with sodium dithionite. The study explores the influence of the aryl or hetaryl group's structure in the 1,3-diketone on the reaction outcome with BFO. The researchers found that smaller alkyl groups and electron-donating aryl groups in the diketone favor the formation of 3-alkyl-2-aroylquinoxaline 1,4-dioxides, while larger alkyl groups and electron-withdrawing aryl groups favor the formation of 2-alkanoyl-3-arylquinoxaline 1,4-dioxides. Additionally, the presence of heteroatoms in the furyl or pyridyl substituents can lead to the formation of 2-acetyl-3-hetarylquinoxaline 1,4-dioxides as minor products due to hydrogen bonding.

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