1-Epi-castalagin

Base Information

• Chemical Name: 1-Epi-castalagin
• CAS No.: 36001-47-5
• Molecular Formula: C41H26 O26
• Molecular Weight: 934.642
• UNII: CE78QAZ4U2
• ChEMBL ID: CHEMBL451228
• Metabolomics Workbench ID: 140066,143387
• Nikkaji Number: J389.828H
• Wikidata: Q105270642
• Wikipedia: Castalagin
• Mol file: 36001-47-5.mol

Synonyms:castalagin;vescalagin;vescalagin, (33beta)-isomer;vescalene;vescalin

Chemical Property of 1-Epi-castalagin

Chemical Property:

• Boiling Point: °Cat760mmHg
• PKA: 4.07±0.40(Predicted)
• Flash Point: °C
• PSA: 455.18000
• Density: 2.034g/cm³
• LogP: 1.31800
• Storage Temp.: -20°C
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 16
• Hydrogen Bond Acceptor Count: 26
• Rotatable Bond Count: 0
• Exact Mass: 934.07123093
• Heavy Atom Count: 67
• Complexity: 1960

Purity/Quality:

99%, ^*data from raw suppliers

Vescalagin analytical standard ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
• Isomeric SMILES: C1[C@@H]2[C@H]([C@H]3[C@@H]4[C@H](C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O

Technology Process of 1-Epi-castalagin

There total 3 articles about 1-Epi-castalagin 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:

C50H37N2O27S2(1+)*Cl(1-) → castalagin (24312-00-3) + castalagin (36001-47-5)

Guidance literature:

With water; at 20 ℃;

DOI:10.1002/ejoc.201402444

Reference yield:

33-deoxy-33-carboxyvescalagin (118964-19-5) → dehydrocastalagin + deoxyvescalagin + castalagin (24312-00-3) + castalagin (36001-47-5)

Guidance literature:

at 180 ℃;

DOI:10.1021/jf070151m

Reference yield:

β-1-S-butylvescalagin → castalagin (36001-47-5)

Guidance literature:

Multi-step reaction with 2 steps

1: tetrahydrofuran / 0.5 h / 20 °C / Inert atmosphere

2: water / 20 °C

With water; In tetrahydrofuran;

DOI:10.1002/ejoc.201402444

upstream raw materials:

33-deoxy-33-carboxyvescalagin

Downstream raw materials:

ellagic acid

castalin

C₅₂H₄₀N₂O₂₉

C₅₆H₃₆O₃₂

Refernces

• 1、 Glabasnia, Arne,Hofmann, Thomas. "Identification and sensory evaluation of dehydro- and deoxy-ellagitannins formed upon toasting of oak wood (Quercus alba L.)". . p. 4109 - 4118. Retrieved 2008/02/09.