Pentarane A

Base Information

• Chemical Name: Pentarane A
• CAS No.: 38522-51-9
• Molecular Formula: C25H36O2
• Molecular Weight: 368.5521
• UNII: UMG87A58PN
• DSSTox Substance ID: DTXSID20959389
• Nikkaji Number: J418.731H
• Wikipedia: Pentarane_A
• Wikidata: Q28151293
• Mol file: 38522-51-9.mol

Synonyms:16alpha,17alpha-cyclohexanoprogesterone;pentarane A

Chemical Property of Pentarane A

Chemical Property:

• Vapor Pressure: 5.42E-10mmHg at 25°C
• Boiling Point: 496.4°Cat760mmHg
• Flash Point: 183.7°C
• PSA: 34.14000
• Density: 1.09g/cm³
• LogP: 5.89380
• XLogP3: 5.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 368.271530387
• Heavy Atom Count: 27
• Complexity: 720

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C12CCCCC1CC3C2(CCC4C3CCC5=CC(=O)CCC45C)C
• Isomeric SMILES: CC(=O)[C@@]12CCCC[C@@H]1C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C

Technology Process of Pentarane A

There total 1 articles about Pentarane A 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:

→ 6b-Acetyl-4a,6a-dimethyl-3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11,11a,11b,12,13-octadecahydro-indeno[2,1-a]phenanthren-2-one (38522-51-9)

Guidance literature:

entspr. 3β-Hydroxy-Verb., Cyclohexanon, Al-Isopropylat;

DOI:10.1007/BF00854549

Reference yield:

16α,17α-cyclohexanoprogesterone (38522-51-9) → 6α-methyl-16α,17α-cyclohexanoprogesterone (58212-84-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 55 percent / AcONa, POCl₃ / CHCl₃ / 0.75 h / 65 - 70 °C

2: 73 percent / Pd/C, cyclohexene / ethanol / 28 h / Heating

With palladium on activated charcoal; sodium acetate; cyclohexene; trichlorophosphate; In ethanol; chloroform;

DOI:10.1007/BF02496229

Downstream raw materials:

6α-methyl-16α,17α-cyclohexanoprogesterone