Specioside

Base Information

• Chemical Name: Specioside
• CAS No.: 72514-90-0
• Molecular Formula: C24H28O12
• Molecular Weight: 508.4719
• ChEMBL ID: CHEMBL2332355
• DSSTox Substance ID: DTXSID801318410
• Metabolomics Workbench ID: 128069
• Nikkaji Number: J2.263.030J,J11.262C
• Pharos Ligand ID: 7WCC7UFB916M
• Mol file: 72514-90-0.mol

Synonyms:6-O-coumaroylcatalpol;specioside

Chemical Property of Specioside

Chemical Property:

• Vapor Pressure: 1.84E-25mmHg at 25°C
• Boiling Point: 777.7°Cat760mmHg
• Flash Point: 266°C
• PSA: 187.90000
• Density: 1.62g/cm³
• LogP: -1.62040
• XLogP3: -0.9
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 508.15807632
• Heavy Atom Count: 36
• Complexity: 856

Purity/Quality:

98%min ^*data from raw suppliers

Specioside ≥98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C=CC4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O
• Isomeric SMILES: C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)/C=C/C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O