A'-Neo-22,29,30-trinorgammacerane, (17alpha)-

Base Information

• Chemical Name: A'-Neo-22,29,30-trinorgammacerane, (17alpha)-
• CAS No.: 53584-59-1
• Molecular Formula: C₂₇H₄₆
• Molecular Weight: 370.662
• Nikkaji Number: J641.725F
• Wikidata: Q105310023
• Mol file: 53584-59-1.mol

Synonyms:53584-59-1;A'-Neo-22,29,30-trinorgammacerane, (17alpha)-;(3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene;17alphaH-Trisnorhopane;a'-neo-22,29,30-Trinorgammacerane,(17a)-;A'-Neo-22,29,30-trinorgammacerane, (17.alpha.)-

Chemical Property of A'-Neo-22,29,30-trinorgammacerane, (17alpha)-

Chemical Property:

• Vapor Pressure: 5.11E-07mmHg at 25°C
• Boiling Point: 424.4 °C at 760 mmHg
• Flash Point: 201.7 °C
• PSA: 0.00000
• Density: 0.94 g/cm³
• LogP: 8.25180
• Storage Temp.: 2-8°C
• XLogP3: 10.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 370.359951467
• Heavy Atom Count: 27
• Complexity: 618

Purity/Quality:

99% ^*data from raw suppliers

17α(H)-22,29,30-Trisnorhopan solution 0.1mg/mL in isooctane, analytical standard ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xn,N
• Hazard Codes: F,Xn,N
• Statements: 11-38-50/53-65-67
• Safety Statements: 60-61-62-33-29-16-9

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1(CCCC2(C1CCC3(C2CCC4C3(CCC5C4(CCC5)C)C)C)C)C
• Isomeric SMILES: C[C@]12CCC[C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C

Technology Process of A'-Neo-22,29,30-trinorgammacerane, (17alpha)-

There total 4 articles about A'-Neo-22,29,30-trinorgammacerane, (17alpha)- 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: 67.0%

S-methyl (21β)-22,29,30-trinor-17α-hopan-21-yl dithiocarbonate (96092-88-5) → 17α(H),22,29,30-trisnorhopane (53584-59-1)

Guidance literature:

With tri-n-butyl-tin hydride;

DOI:10.1021/jo00211a007

Reference yield:

22,29,30-trinor(17αH)-hopan-21-one (1172-78-7) → 17α(H),22,29,30-trisnorhopane (53584-59-1)

Guidance literature:

With sodium hydroxide; hydrazine; In butan-1-ol; diethylene glycol; at 210 ℃;

Reference yield:

22,29,30-trinor-17α-hopan-21β-ol (96148-63-9) → 17α(H),22,29,30-trisnorhopane (53584-59-1)

Guidance literature:

Multi-step reaction with 2 steps

2: 67 percent / (n-Bu)3SnH

With tri-n-butyl-tin hydride;

DOI:10.1021/jo00211a007

upstream raw materials:

22,29,30-trinor(17αH)-hopan-21-one

S-methyl (21β)-22,29,30-trinor-17α-hopan-21-yl dithiocarbonate

22,29,30-trinor-17α-hopan-21β-ol

Refernces