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

• ChemBase ID: 204251
• Molecular Formular: C28H29NO6
• Molecular Mass: 475.53296
• Monoisotopic Mass: 475.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)CCC)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C28H29NO6/c1-5-9-22(27(31)32)29-23(30)13-12-19-15(2)20-14-21-24(18-10-7-6-8-11-18)17(4)34-26(21)16(3)25(20)35-28(19)33/h6-8,10-11,14,22H,5,9,12-13H2,1-4H3,(H,29,30)(H,31,32)
• InChIKey: KBVGQOPKBZOBBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260161
• PubChem CID: 4360035

CALCULATED PROPERTIES

• Acid pKa: 3.5323033
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0364711
• LogD (pH = 7.4): 1.6316082
• Log P: 4.9971037
• Molar Refractivity: 131.6457 cm^3
• Polarizability: 52.843845 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