4-phenyl-1-(3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylic acid

• ChemBase ID: 207506
• Molecular Formular: C35H33NO6
• Molecular Mass: 563.63962
• Monoisotopic Mass: 563.23078778
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C35H33NO6/c1-21-26(14-15-29(37)36-18-16-35(17-19-36,34(39)40)25-12-8-5-9-13-25)33(38)42-31-22(2)32-28(20-27(21)31)30(23(3)41-32)24-10-6-4-7-11-24/h4-13,20H,14-19H2,1-3H3,(H,39,40)
• InChIKey: PVTAADCIMIMSFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-(3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-phenyl-1-(3-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164263416
• PubChem CID: 3726748

CALCULATED PROPERTIES

• Acid pKa: 4.295644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.7412167
• LogD (pH = 7.4): 3.0036862
• Log P: 5.96987
• Molar Refractivity: 159.8168 cm^3
• Polarizability: 63.562084 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds