(2Z)-6-methyl-2-[(4S,8S,9R,10S,13R,14R,16S)-4,10,14-trimethyl-3,11-dioxo-16-propanoyloxy-1,2,4,5,6,7,8,9,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hept-5-enoic acid

Base Information

• Chemical Name: (2Z)-6-methyl-2-[(4S,8S,9R,10S,13R,14R,16S)-4,10,14-trimethyl-3,11-dioxo-16-propanoyloxy-1,2,4,5,6,7,8,9,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hept-5-enoic acid
• CAS No.: 3482-38-0
• Molecular Formula: C31H44 O6
• Molecular Weight: 512.687
• Mol file: 3482-38-0.mol

Synonyms:(2Z)-6-methyl-2-[(4S,8S,9R,10S,13R,14R,16S)-4,10,14-trimethyl-3,11-dioxo-16-propanoyloxy-1,2,4,5,6,7,8,9,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hept-5-enoic acid;29-Nordammara-17(20),24-dien-21-oic acid, 16-(acetyloxy)-3,11-dioxo-, (4alpha,8alpha,9beta,13alpha,14beta,16beta,17Z)-

Chemical Property of (2Z)-6-methyl-2-[(4S,8S,9R,10S,13R,14R,16S)-4,10,14-trimethyl-3,11-dioxo-16-propanoyloxy-1,2,4,5,6,7,8,9,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hept-5-enoic acid

Chemical Property:

• Vapor Pressure: 3.15E-18mmHg at 25°C
• Boiling Point: 643.7°Cat760mmHg
• PKA: 3.95±0.41(Predicted)
• Flash Point: 202.3°C
• PSA: 97.74000
• Density: 1.16g/cm³
• LogP: 6.08250
• Storage Temp.: Refrigerator
• Solubility.: Dichloromethane (Slightly), Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 512.31378912
• Heavy Atom Count: 37
• Complexity: 1050

Purity/Quality:

99% ^*data from raw suppliers

3,11-DiketofusidicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=O)OC1CC2(C3CCC4C(C(=O)CCC4(C3C(=O)CC2C1=C(CCC=C(C)C)C(=O)O)C)C)C
• Isomeric SMILES: CCC(=O)O[C@H]\1C[C@@]2([C@H]3CCC4[C@@H](C(=O)CC[C@@]4([C@@H]3C(=O)C[C@H]2/C1=C(\CCC=C(C)C)/C(=O)O)C)C)C
• Uses: 3,11-Diketofusidic Acid is an intermediate in the synthesis of Fusidic Acid (F865500) metabolites.

Technology Process of (2Z)-6-methyl-2-[(4S,8S,9R,10S,13R,14R,16S)-4,10,14-trimethyl-3,11-dioxo-16-propanoyloxy-1,2,4,5,6,7,8,9,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hept-5-enoic acid

There total 3 articles about (2Z)-6-methyl-2-[(4S,8S,9R,10S,13R,14R,16S)-4,10,14-trimethyl-3,11-dioxo-16-propanoyloxy-1,2,4,5,6,7,8,9,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hept-5-enoic acid 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: 51.0%

fusidine (3482-49-3,4680-36-8,6990-06-3,19030-42-3,107380-53-0) → 3,11-diketofusidic acid (3482-38-0)

Guidance literature:

With pyridinium chlorochromate; In dichloromethane;

DOI:10.1021/acsinfecdis.0c00869

Reference yield:

→ 16β-Acetoxy-3,11-diketo-Δ17(20),24-fusidadien-21-oic acid (3482-38-0)

Guidance literature:

Fusidic acid, CrO3-H2SO4-Reagenz, Aceton;

DOI:10.1021/jo01277a045

Reference yield:

→ 3,11-diketofusidic acid (3482-38-0)

Guidance literature:

Fusidic Saeure (I), Kiliani's Rg. ;

DOI:10.1007/BF00570852

upstream raw materials:

fusidine

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