3-beta,16-beta-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide

Base Information

• Chemical Name: 3-beta,16-beta-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide
• CAS No.: 4026-95-3
• Molecular Formula: C24H32O5
• Molecular Weight: 400.5079
• Mol file: 4026-95-3.mol

Synonyms:Deacetylcinobufagin;NSC 234203;Cinobufagin, deacetyl-;5-beta-BUFA-20,22-DIENOLIDE, 3-beta,16-beta-DIHYDROXY-14,15-beta-EPOXY-;5beta-Bufa-20,22-dienolide, 14,15beta-epoxy-3beta,16beta-dihydroxy-;Bufa-20,22-dienolide, 14,15-epoxy-3,16-dihydroxy-, (3beta,5beta,15beta,16beta)-;3-beta,16-beta-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide;4026-95-3;Cinobufagin, deacetyl- (6CI);LS-45288

Chemical Property of 3-beta,16-beta-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide

Chemical Property:

• Vapor Pressure: 5.35E-17mmHg at 25°C
• Melting Point: 278-280oC
• Boiling Point: 601.9°Cat760mmHg
• PKA: 14.31±0.70(Predicted)
• Flash Point: 208.1°C
• PSA: 83.20000
• Density: 1.31g/cm³
• LogP: 3.22910
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 400.22497412
• Heavy Atom Count: 29
• Complexity: 818

Purity/Quality:

98%,99%, ^*data from raw suppliers

Desacetylcinobufagin ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC12CCC(CC1CCC3C2CCC4(C35C(O5)C(C4C6=COC(=O)C=C6)O)C)O
• Isomeric SMILES: C[C@]12CC[C@@H](C[C@H]1CCC3C2CC[C@]4([C@]35[C@H](O5)[C@@H]([C@@H]4C6=COC(=O)C=C6)O)C)O
• Uses: Desacetylcinobufagin is an isoform-specific probe reactions for UGT1A4 and UGT1A3. Also, it is the main urinary metabolite of cinobufagin which potentially cytotoxicity against human hepatoma cells (HepG2) and human leukemia (K562, HL-60) cells.

Technology Process of 3-beta,16-beta-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide

There total 3 articles about 3-beta,16-beta-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide 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:

→ desacetylcinobufagin (4026-95-3,111863-74-2,117926-09-7)

Guidance literature:

With methanol; potassium hydrogencarbonate;

DOI:10.1002/hlca.19570400519

Reference yield:

→ Deacetylcinobufagin (4026-95-3,111863-74-2,117926-09-7)

Guidance literature:

Aus Verb. 5b u. bas. Aluminium;

DOI:10.1021/jo00798a015

Reference yield:

→ Desacetylcinobufagin (4026-95-3,111863-74-2,117926-09-7)

Guidance literature:

aus 5b, bas. Aluminium;

DOI:10.1021/jo00798a015

Downstream raw materials:

5?[(3S,5R,8R,9S,10S,13S)?3?hydroxy?10,13?di?methyl?2,3,4,5,6,7,8,9,10,11,12,13?dodecahydro?1H?cyclopenta[a]phenanthren?17?yl]?2H?pyran?2?one