Cinerubine A

Base Information

• Chemical Name: Cinerubine A
• CAS No.: 34044-10-5
• Molecular Formula: C42H53 N O16
• Molecular Weight: 827.96
• NSC Number: 18334
• Wikidata: Q104401994
• Metabolomics Workbench ID: 125870
• ChEMBL ID: CHEMBL1969645
• Mol file: 34044-10-5.mol

Synonyms:cinerubine A

Chemical Property of Cinerubine A

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 156.5°C
• Refractive Index: 1.6220 (estimate)
• Boiling Point: 921.6°Cat760mmHg
• Flash Point: 511.2°C
• PSA: 237.28000
• Density: 1.46g/cm³
• LogP: 2.86330
• XLogP3: 4
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 10
• Exact Mass: 827.33643460
• Heavy Atom Count: 59
• Complexity: 1560

Purity/Quality:

99% ^*data from raw suppliers

CINERUBINE A 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O
• Isomeric SMILES: CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O