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

• ChemBase ID: 220235
• Molecular Formular: C24H33NO6
• Molecular Mass: 431.52192
• Monoisotopic Mass: 431.23078778
• SMILES: c1(c2c(oc(=O)c1CC(=O)N[C@@H]([C@H](CC)C)CO)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: OC[C@H]([C@H](CC)C)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C24H33NO6/c1-7-13(2)17(12-26)25-20(27)10-16-14(3)21-19(29-6)11-18-15(22(21)30-23(16)28)8-9-24(4,5)31-18/h11,13,17,26H,7-10,12H2,1-6H3,(H,25,27)/t13-,17+/m0/s1
• InChIKey: YCYZQKZQXRLYQT-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276145
• PubChem CID: 17572060

CALCULATED PROPERTIES

• Acid pKa: 14.445235
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.944168
• LogD (pH = 7.4): 2.9441683
• Log P: 2.9441683
• Molar Refractivity: 117.3747 cm^3
• Polarizability: 45.72189 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds