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

• ChemBase ID: 218694
• Molecular Formular: C27H31NO6
• Molecular Mass: 465.53814
• Monoisotopic Mass: 465.21513772
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@@H](c1ccccc1)CO)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)CCc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C27H31NO6/c1-16-18(10-11-23(30)28-20(15-29)17-8-6-5-7-9-17)26(31)33-25-19-12-13-27(2,3)34-21(19)14-22(32-4)24(16)25/h5-9,14,20,29H,10-13,15H2,1-4H3,(H,28,30)/t20-/m1/s1
• InChIKey: YHFGRDLCPIWUFD-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274604
• PubChem CID: 16408646

CALCULATED PROPERTIES

• Acid pKa: 12.949226
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4243379
• LogD (pH = 7.4): 3.4243371
• Log P: 3.4243383
• Molar Refractivity: 128.2431 cm^3
• Polarizability: 49.77314 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