Lanatoside A

Base Information

• Chemical Name: Lanatoside A
• CAS No.: 17575-20-1
• Molecular Formula: C49H76 O19
• Molecular Weight: 969.131
• European Community (EC) Number: 241-544-0
• UNII: H4BU39831E
• Nikkaji Number: J53.669E
• Wikidata: Q27279629
• Pharos Ligand ID: 2B4QGCLDWXZT
• Metabolomics Workbench ID: 131669
• ChEMBL ID: CHEMBL3391717
• Mol file: 17575-20-1.mol

Synonyms:lanatoside A

Chemical Property of Lanatoside A

Chemical Property:

• Melting Point: 245-248°C
• Refractive Index: 1.6500 (estimate)
• Boiling Point: °Cat760mmHg
• PKA: 12.89±0.70(Predicted)
• Flash Point: °C
• PSA: 268.05000
• Density: 1.39g/cm³
• LogP: 1.64230
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 12
• Exact Mass: 968.49808019
• Heavy Atom Count: 68
• Complexity: 1840

Purity/Quality:

90%,98% ^*data from raw suppliers

LanatosideA 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O
• Isomeric SMILES: C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC(=O)C)O