CID 6438433

Base Information

• Chemical Name: CID 6438433
• CAS No.: 168569-27-5
• Molecular Formula: C28H38 O11
• Molecular Weight: 550.5947
• DSSTox Substance ID: DTXSID801336735
• Wikipedia: Bruceanol H,Bruceanol_H
• Wikidata: Q105190921
• NCI Thesaurus Code: C1695
• Mol file: 168569-27-5.mol

Synonyms:bruceanol H

Chemical Property of CID 6438433

Chemical Property:

• Vapor Pressure: 1.34E-23mmHg at 25°C
• Boiling Point: 714.7°Cat760mmHg
• Flash Point: 232.6°C
• PSA: 165.89000
• Density: 1.38g/cm³
• LogP: 0.31810
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 6
• Exact Mass: 550.24141202
• Heavy Atom Count: 39
• Complexity: 1130

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CC(C(=O)C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(OC5)C(=O)OC)O)O)C)O
• Isomeric SMILES: C[C@@H]1CC(C(=O)[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H](C(C([C@@H]4C(C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O