3-{[Hexopyranosyl-(1->3)pentopyranosyl-(1->2)pentopyranosyl-(1->2)pentopyranosyl]oxy}-16-hydroxyolean-12-en-28-oic acid

Base Information

• Chemical Name: 3-{[Hexopyranosyl-(1->3)pentopyranosyl-(1->2)pentopyranosyl-(1->2)pentopyranosyl]oxy}-16-hydroxyolean-12-en-28-oic acid
• CAS No.: 25480-74-4
• Molecular Formula: C51H82 O21
• Molecular Weight: 1031.18
• NSC Number: 106554
• DSSTox Substance ID: DTXSID10948368
• ChEMBL ID: CHEMBL1997088
• Mol file: 25480-74-4.mol

Synonyms:25480-74-4;3-{[hexopyranosyl-(1->3)pentopyranosyl-(1->2)pentopyranosyl-(1->2)pentopyranosyl]oxy}-16-hydroxyolean-12-en-28-oic acid;CHEMBL1997088;DTXSID10948368;NSC106554;NSC-106554;NCI60_000156

Chemical Property of 3-{[Hexopyranosyl-(1->3)pentopyranosyl-(1->2)pentopyranosyl-(1->2)pentopyranosyl]oxy}-16-hydroxyolean-12-en-28-oic acid

Chemical Property:

• PSA: 333.67000
• Density: 1.46g/cm3
• LogP: -0.58150
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 21
• Rotatable Bond Count: 10
• Exact Mass: 1030.53485962
• Heavy Atom Count: 72
• Complexity: 1990

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C(=O)O)C