Theasaponin

Base Information

• Chemical Name: Theasaponin
• CAS No.: 11055-93-9
• Deprecated CAS: 37343-76-3,52052-10-5
• Molecular Formula: C59H94 O25
• Molecular Weight: 1233.3456
• Metabolomics Workbench ID: 70859
• Nikkaji Number: J2.767.730D
• Wikidata: Q27108423
• Mol file: 11055-93-9.mol

Synonyms:theasaponine

Chemical Property of Theasaponin

Chemical Property:

• Melting Point: 224-225 °C
• Refractive Index: 1.633
• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 0.00000
• Density: 1.49 g/cm³
• LogP: 0.00000
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 14
• Hydrogen Bond Acceptor Count: 27
• Rotatable Bond Count: 17
• Exact Mass: 1232.58259765
• Heavy Atom Count: 86
• Complexity: 2520

Purity/Quality:

98%,99%, ^*data from raw suppliers

THEASAPONIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)OC9C(C(C(CO9)O)O)O)C)CO)OC(=O)C
• Isomeric SMILES: C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C