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

• ChemBase ID: 205751
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCC(=O)O)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)NCCCC(=O)O
• InChI: InChI=1S/C27H27NO6/c1-15-19(11-12-22(29)28-13-7-10-23(30)31)27(32)34-25-16(2)26-21(14-20(15)25)24(17(3)33-26)18-8-5-4-6-9-18/h4-6,8-9,14H,7,10-13H2,1-3H3,(H,28,29)(H,30,31)
• InChIKey: XYPLPZRAHYLCSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261661
• PubChem CID: 1774780

CALCULATED PROPERTIES

• Acid pKa: 4.381307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8380554
• LogD (pH = 7.4): 1.0845727
• Log P: 3.9869225
• Molar Refractivity: 127.4812 cm^3
• Polarizability: 51.001015 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds