N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase ID: 219506
• Molecular Formular: C23H31NO6S
• Molecular Mass: 449.56034
• Monoisotopic Mass: 449.18720872
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)N[C@@H](CCSC)CO)OC(CC1)(C)C
• Canonical SMILES: CSCC[C@H](NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)CO
• InChI: InChI=1S/C23H31NO6S/c1-13-14(2)22(27)29-21-16-6-8-23(3,4)30-17(16)10-18(20(13)21)28-12-19(26)24-15(11-25)7-9-31-5/h10,15,25H,6-9,11-12H2,1-5H3,(H,24,26)/t15-/m0/s1
• InChIKey: BPRGJCSWZULBEQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

Database IDs

• PubChem SID: 164275416
• PubChem CID: 16409408

CALCULATED PROPERTIES

• Acid pKa: 13.404066
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6171892
• LogD (pH = 7.4): 2.617189
• Log P: 2.6171892
• Molar Refractivity: 120.685 cm^3
• Polarizability: 46.950302 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds