Gentrogenin

Base Information

• Chemical Name: Gentrogenin
• CAS No.: 427-28-1
• Molecular Formula: C27H40O4
• Molecular Weight: 428.612
• UNII: 143BUS408H
• DSSTox Substance ID: DTXSID50962629
• Nikkaji Number: J11.384K
• Wikidata: Q27251576
• Mol file: 427-28-1.mol

Synonyms:Gentrogenin;Oxodiosgenin;UNII-143BUS408H;427-28-1;143BUS408H;Botogenin;Spirost-5-en-12-one, 3-hydroxy-, (3beta,25R)-;GENTROGENIN [MI];SCHEMBL4292594;3-Hydroxyspirost-5-en-12-one;DTXSID50962629;(25R)-3.BETA.-HYDROXYSPIROST-5-EN-12-ONE;Q27251576;SPIROST-5-EN-12-ONE, 3-HYDROXY-, (3.BETA.,25R)-;20.ALPHA.,22.ALPHA.,25D-SPIROST-5-EN-3.BETA.-OL-12-ONE

Chemical Property of Gentrogenin

Chemical Property:

• Vapor Pressure: 6.84E-15mmHg at 25°C
• Melting Point: 215-216°
• Boiling Point: 560.4°C at 760 mmHg
• Flash Point: 183.3°C
• PSA: 55.76000
• Density: 1.17g/cm³
• LogP: 4.89290
• XLogP3: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 428.29265975
• Heavy Atom Count: 31
• Complexity: 820

Purity/Quality:

99% ^*data from raw suppliers

GENTROGENIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1
• Isomeric SMILES: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1

Technology Process of Gentrogenin

There total 3 articles about Gentrogenin 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:

→ (25R)-3-β-hydroxyspirost-5-en-12-one (427-28-1)

Guidance literature:

With hydrogenchloride;

DOI:10.1021/ja01176a015

Reference yield:

hydrogenchloride (7647-01-0,15364-23-5) + (25S)-3-β-hydroxyspirost-5-en-12-one (467-57-2) → (25R)-3-β-hydroxyspirost-5-en-12-one (427-28-1)

Guidance literature:

DOI:10.1021/ja01176a015

Reference yield:

→ (25R)-3-β-hydroxyspirost-5-en-12-one (427-28-1)

Guidance literature:

Heloniogenin, CrO3/Essigsaeure; neben 25D-Spirosten-(4)-dion-(3,12);

upstream raw materials:

hydrogenchloride

(25S)-3-β-hydroxyspirost-5-en-12-one

Downstream raw materials:

diosgenin