2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]acetamide

• ChemBase ID: 218367
• Molecular Formular: C26H27NO5S
• Molecular Mass: 465.56128
• Monoisotopic Mass: 465.16099397
• SMILES: c1(c2c3c(c(co3)c3ccccc3)c(cc2oc(=O)c1CC(=O)N[C@@H](CCSC)CO)C)C
• Canonical SMILES: CSCC[C@H](NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccccc1)CO
• InChI: InChI=1S/C26H27NO5S/c1-15-11-21-24(25-23(15)20(14-31-25)17-7-5-4-6-8-17)16(2)19(26(30)32-21)12-22(29)27-18(13-28)9-10-33-3/h4-8,11,14,18,28H,9-10,12-13H2,1-3H3,(H,27,29)/t18-/m0/s1
• InChIKey: ZQKGSTLJTSCEMG-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]acetamide
• IUPAC Traditional name: 2-{4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl}-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]acetamide

Database IDs

• PubChem SID: 164274277
• PubChem CID: 16408335

CALCULATED PROPERTIES

• Acid pKa: 14.48807
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7170365
• LogD (pH = 7.4): 3.7170365
• Log P: 3.7170365
• Molar Refractivity: 129.9913 cm^3
• Polarizability: 52.419914 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds