Paederoside

Base Information

• Chemical Name: Paederoside
• CAS No.: 20547-45-9
• Molecular Formula: C18H22 O11 S
• Molecular Weight: 446.4257
• Nikkaji Number: J15.841K
• Wikidata: Q27107605
• Metabolomics Workbench ID: 69312
• ChEMBL ID: CHEMBL517133
• Mol file: 20547-45-9.mol

Synonyms:PAEDEROSIDE;20547-45-9;CHEBI:7888;CHEMBL517133;MEGxp0_000910;ACon0_001258;ACon1_000548;carbonothioic acid, O-[[(2aS,4aS,5S,7bS)-5-(beta-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-1-oxo-1H-2,6-dioxacyclopent[cd]inden-4-yl]methyl] S-methyl ester;AC1L9CTB;SCHEMBL422181;HY-N2432;AKOS037515167;NCGC00168973-01;NCGC00168973-03;MS-28054;CS-0022650;C09795;BRD-K18630277-001-01-3;Q27107605

Chemical Property of Paederoside

Chemical Property:

• Vapor Pressure: 4.32E-25mmHg at 25°C
• Melting Point: 122-123 °C
• Boiling Point: 737.3°C at 760 mmHg
• PKA: 12.76±0.70(Predicted)
• Flash Point: 399.7°C
• PSA: 186.51000
• Density: 1.65g/cm³
• LogP: -1.35950
• XLogP3: -1.5
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 7
• Exact Mass: 446.08828269
• Heavy Atom Count: 30
• Complexity: 767

Purity/Quality:

≥98% ^*data from raw suppliers

Paederoside ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC(=O)OCC1=CC2C3C1C(OC=C3C(=O)O2)OC4C(C(C(C(O4)CO)O)O)O
• Isomeric SMILES: CSC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O