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

• ChemBase ID: 219046
• Molecular Formular: C22H27NO5S
• Molecular Mass: 417.51848
• Monoisotopic Mass: 417.16099397
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)N[C@@H](CCSC)CO)C
• Canonical SMILES: CSCC[C@H](NC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)CO
• InChI: InChI=1S/C22H27NO5S/c1-11-8-17-20(21-19(11)12(2)14(4)27-21)13(3)16(22(26)28-17)9-18(25)23-15(10-24)6-7-29-5/h8,15,24H,6-7,9-10H2,1-5H3,(H,23,25)/t15-/m0/s1
• InChIKey: WIFMZPMBXDHOSW-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274956
• PubChem CID: 16408972

CALCULATED PROPERTIES

• Acid pKa: 14.492149
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7827938
• LogD (pH = 7.4): 2.782794
• Log P: 2.782794
• Molar Refractivity: 115.046 cm^3
• Polarizability: 44.989178 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds