7-{3-[(furan-2-ylmethyl)({2-hydroxy-3-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propyl})amino]-2-hydroxypropoxy}-8-methyl-4-phenyl-2H-chromen-2-one

• ChemBase ID: 221436
• Molecular Formular: C43H39NO9
• Molecular Mass: 713.77106
• Monoisotopic Mass: 713.26248183
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(CN(Cc1occc1)CC(COc1c(c2c(c(cc(=O)o2)c2ccccc2)cc1)C)O)O
• Canonical SMILES: OC(CN(Cc1ccco1)CC(COc1ccc2c(c1C)oc(=O)cc2c1ccccc1)O)COc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C43H39NO9/c1-27-38(17-15-34-36(20-40(47)52-42(27)34)29-10-5-3-6-11-29)50-25-31(45)22-44(24-33-14-9-19-49-33)23-32(46)26-51-39-18-16-35-37(30-12-7-4-8-13-30)21-41(48)53-43(35)28(39)2/h3-21,31-32,45-46H,22-26H2,1-2H3
• InChIKey: SJIBRIFFYJSNFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{3-[(furan-2-ylmethyl)({2-hydroxy-3-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propyl})amino]-2-hydroxypropoxy}-8-methyl-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 7-{3-[(furan-2-ylmethyl)({2-hydroxy-3-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]propyl})amino]-2-hydroxypropoxy}-8-methyl-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164277346
• PubChem CID: 42648809

CALCULATED PROPERTIES

• Acid pKa: 13.777059
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.367958
• LogD (pH = 7.4): 6.0629826
• Log P: 6.515786
• Molar Refractivity: 218.19 cm^3
• Polarizability: 76.83185 Å^3
• Polar Surface Area: 127.9 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds