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

• ChemBase ID: 218164
• Molecular Formular: C22H29NO6S
• Molecular Mass: 435.53376
• Monoisotopic Mass: 435.17155865
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)CO
• InChI: InChI=1S/C22H29NO6S/c1-13-9-19(26)28-21-15-5-7-22(2,3)29-16(15)10-17(20(13)21)27-12-18(25)23-14(11-24)6-8-30-4/h9-10,14,24H,5-8,11-12H2,1-4H3,(H,23,25)/t14-/m0/s1
• InChIKey: YDTSSYCTIGBFBS-AWEZNQCLSA-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,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-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

Database IDs

• PubChem SID: 164274074
• PubChem CID: 16408142

CALCULATED PROPERTIES

• Acid pKa: 13.359365
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2216387
• LogD (pH = 7.4): 2.2216382
• Log P: 2.2216387
• Molar Refractivity: 116.3279 cm^3
• Polarizability: 45.115597 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