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

• ChemBase ID: 218915
• Molecular Formular: C24H33NO6
• Molecular Mass: 431.52192
• Monoisotopic Mass: 431.23078778
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@@H](C(C)C)CO)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)CCc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C24H33NO6/c1-13(2)17(12-26)25-20(27)8-7-15-14(3)21-19(29-6)11-18-16(22(21)30-23(15)28)9-10-24(4,5)31-18/h11,13,17,26H,7-10,12H2,1-6H3,(H,25,27)/t17-/m1/s1
• InChIKey: YNWMLTMUSDOUKL-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274825
• PubChem CID: 16408855

CALCULATED PROPERTIES

• Acid pKa: 14.729862
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.944166
• LogD (pH = 7.4): 2.9441683
• Log P: 2.9441683
• Molar Refractivity: 117.3747 cm^3
• Polarizability: 45.72198 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