N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 217783
• Molecular Formular: C22H29NO5S
• Molecular Mass: 419.53436
• Monoisotopic Mass: 419.17664403
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)CO
• InChI: InChI=1S/C22H29NO5S/c1-13-16-9-14-5-7-22(2,3)28-18(14)11-19(16)27-21(26)17(13)10-20(25)23-15(12-24)6-8-29-4/h9,11,15,24H,5-8,10,12H2,1-4H3,(H,23,25)/t15-/m0/s1
• InChIKey: OQZARHJZEWVBDA-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164273693
• PubChem CID: 16407778

CALCULATED PROPERTIES

• Acid pKa: 14.50153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.421204
• LogD (pH = 7.4): 2.421204
• Log P: 2.421204
• Molar Refractivity: 114.4036 cm^3
• Polarizability: 44.412994 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds