Virgaureasaponin 1

Base Information

• Chemical Name: Virgaureasaponin 1
• CAS No.: 112515-98-7
• Deprecated CAS: 172929-35-0
• Molecular Formula: C59H96 O27
• Molecular Weight: 1237.3773
• Wikidata: Q110185577
• Mol file: 112515-98-7.mol

Synonyms:virgaureasaponin 1

Chemical Property of Virgaureasaponin 1

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: 1.51g/cm³
• XLogP3: -1.9
• Hydrogen Bond Donor Count: 16
• Hydrogen Bond Acceptor Count: 27
• Rotatable Bond Count: 13
• Exact Mass: 1236.61389778
• Heavy Atom Count: 86
• Complexity: 2420

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(C(C(C(O1)OC2C(COC(C2O)OC3C(OC(C(C3O)O)OC4C(C(C(OC4OC(=O)C56CCC(CC5C7=CCC8C(C7(CC6O)C)(CCC9C8(CC(C(C9(C)CO)OC1C(C(C(C(O1)CO)O)O)O)O)C)C)(C)C)C)O)O)C)O)O)O)O
• Isomeric SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](CO[C@H]([C@@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)O[C@@H]4[C@@H]([C@H]([C@H](O[C@H]4OC(=O)[C@]56CCC(C[C@H]5C7=CC[C@H]8[C@]([C@@]7(C[C@H]6O)C)(CCC9[C@@]8(C[C@@H]([C@@H]([C@@]9(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)(C)C)C)O)O)C)O)O)O)O