Buddlejasaponin IV

Base Information

• Chemical Name: Buddlejasaponin IV
• CAS No.: 139523-30-1
• Molecular Formula: C48H78O18
• Molecular Weight: 943.1221
• UNII: HZ7J643R5F
• DSSTox Substance ID: DTXSID901315819
• Nikkaji Number: J430.834D
• Wikidata: Q104402286
• Metabolomics Workbench ID: 140859
• ChEMBL ID: CHEMBL510087
• Mol file: 139523-30-1.mol

Synonyms:buddlejasaponin IV

Chemical Property of Buddlejasaponin IV

Chemical Property:

• Melting Point: 288-290℃
• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 287.14000
• Density: 1.43g/cm³
• LogP: -0.39890
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 9
• Exact Mass: 942.51881563
• Heavy Atom Count: 66
• Complexity: 1810

Purity/Quality:

≥98% ^*data from raw suppliers

BuddlejasaponinIV ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O
• Isomeric SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O