(2S)-1-(2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 216720
• Molecular Formular: C26H23NO6
• Molecular Mass: 445.46392
• Monoisotopic Mass: 445.15253746
• SMILES: c1(c(c2c3c(c(co3)c3ccccc3)c(cc2oc1=O)C)C)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccccc1
• InChI: InChI=1S/C26H23NO6/c1-14-11-20-23(24-22(14)18(13-32-24)16-7-4-3-5-8-16)15(2)17(26(31)33-20)12-21(28)27-10-6-9-19(27)25(29)30/h3-5,7-8,11,13,19H,6,9-10,12H2,1-2H3,(H,29,30)/t19-/m0/s1
• InChIKey: ZKNHKTFGSHMYSD-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(2-{4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl}acetyl)pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164272630
• PubChem CID: 16406950

CALCULATED PROPERTIES

• Acid pKa: 4.0130806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1616201
• LogD (pH = 7.4): 0.5070286
• Log P: 3.6585484
• Molar Refractivity: 120.4591 cm^3
• Polarizability: 48.50979 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds