Isoterchebin

Base Information

• Chemical Name: Isoterchebin
• CAS No.: 58690-20-3
• Molecular Formula: C41H30O27
• Molecular Weight: 954.673
• DSSTox Substance ID: DTXSID501099158
• Wikidata: Q27107017
• Mol file: 58690-20-3.mol

Synonyms:Isoterchebin;Trapain;C10232;CHEBI:6065;DTXSID501099158;Q27107017;[(1S,8R,10S,11R,12S,13R,22S)-1,18,19,23,23-pentahydroxy-2,5,15-trioxo-10,11-bis[(3,4,5-trihydroxybenzoyl)oxy]-6,9,14,24-tetraoxapentacyclo[18.3.1.04,22.08,13.016,21]tetracosa-3,16,18,20-tetraen-12-yl] 3,4,5-trihydroxybenzoate;beta-D-Glucopyranose, cyclic 4-->7:6-->5-[(2S,6S)-3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate] 1,2,3-tris(3,4,5-trihydroxybenzoate)

Chemical Property of Isoterchebin

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 1440.5°Cat760mmHg
• Flash Point: 433.4°C
• PSA: 450.25000
• Density: 2.16g/cm³
• LogP: -1.08190
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 14
• Hydrogen Bond Acceptor Count: 27
• Rotatable Bond Count: 9
• Exact Mass: 954.09744568
• Heavy Atom Count: 68
• Complexity: 1990

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C7=C6C8C(=CC(=O)C(C8(O)O)(O7)O)C(=O)O1)O)O
• Isomeric SMILES: C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C7=C6[C@H]8C(=CC(=O)[C@](C8(O)O)(O7)O)C(=O)O1)O)O