(4Z)-4-[(2-carboxy-6-hydroxyphenyl)-hydroxymethylidene]-3-hydroxy-1-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]-2,3,4,5-tetrahydro-1H-azepin-4-yl]-5-oxocyclohex-2-ene-1-carboxylic acid

Base Information

• Chemical Name: (4Z)-4-[(2-carboxy-6-hydroxyphenyl)-hydroxymethylidene]-3-hydroxy-1-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]-2,3,4,5-tetrahydro-1H-azepin-4-yl]-5-oxocyclohex-2-ene-1-carboxylic acid
• CAS No.: 63590-19-2
• Molecular Formula: C28H26N2O10
• Molecular Weight: 550.51
• Mol file: 63590-19-2.mol

Synonyms:(4Z)-4-[(2-carboxy-6-hydroxyphenyl)-hydroxymethylidene]-3-hydroxy-1-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]-2,3,4,5-tetrahydro-1H-azepin-4-yl]-5-oxocyclohex-2-ene-1-carboxylic acid;UNII-O0N0E1MP23;Benzoic acid, 4-(2-(((hexahydro-4-((4-hydroxybenzoyl)oxy)-1H-azepin-3-yl)amino)carbonyl)-6-hydroxybenzoyl)-3,5-dihydroxy-

Chemical Property of (4Z)-4-[(2-carboxy-6-hydroxyphenyl)-hydroxymethylidene]-3-hydroxy-1-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]-2,3,4,5-tetrahydro-1H-azepin-4-yl]-5-oxocyclohex-2-ene-1-carboxylic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.746
• Boiling Point: 935.9 °C at 760 mmHg
• Flash Point: 519.8 °C
• PSA: 202.72000
• Density: 1.62 g/cm³
• LogP: 2.86530
• XLogP3: 2
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 6
• Exact Mass: 550.15874503
• Heavy Atom Count: 40
• Complexity: 1120

Purity/Quality:

98%Min ^*data from raw suppliers

Balanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C=CNCC(C1C2(CC(=O)C(=C(C3=C(C=CC=C3O)C(=O)O)O)C(=C2)O)C(=O)O)NC(=O)C4=CC=C(C=C4)O
• Isomeric SMILES: C1C=CNC[C@@H]([C@H]1C2(CC(=O)/C(=C(/C3=C(C=CC=C3O)C(=O)O)\O)/C(=C2)O)C(=O)O)NC(=O)C4=CC=C(C=C4)O
• Uses: Balanol, a fungal metabolite, is a potent ATP-competitive inhibitor of Protein Kinase C (PKC) and Protein Kinase A (PKA), important targets in oncology.