Prim-O-glucosylcimifugin

Base Information

• Chemical Name: Prim-O-glucosylcimifugin
• CAS No.: 80681-45-4
• Molecular Formula: C₂₂H₂₈O₁₁
• Molecular Weight: 468.458
• Hs Code.: 29389090
• UNII: NZ97LQV2BL
• ChEMBL ID: CHEMBL1734606
• DSSTox Substance ID: DTXSID90554764
• Metabolomics Workbench ID: 124284
• Nikkaji Number: J604.815C
• Wikidata: Q72502158
• Mol file: 80681-45-4.mol

Synonyms:prim-O-glucosylcimifugin;prime-O-glucosylcimifugin

Chemical Property of Prim-O-glucosylcimifugin

Chemical Property:

• Melting Point: 118～120℃
• Refractive Index: 1.648
• Boiling Point: 736.861 °C at 760 mmHg
• PKA: 12.94±0.70(Predicted)
• Flash Point: 255.025 °C
• PSA: 168.28000
• Density: 1.538g/cm³
• LogP: -0.80750
• XLogP3: -0.9
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 6
• Exact Mass: 468.16316171
• Heavy Atom Count: 33
• Complexity: 755

Purity/Quality:

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

Prim-O-glucosylcimifugin ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)COC4C(C(C(C(O4)CO)O)O)O)O
• Isomeric SMILES: CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O