N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 218183
• Molecular Formular: C26H29NO5
• Molecular Mass: 435.51216
• Monoisotopic Mass: 435.20457303
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N[C@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@@H](Cc1ccccc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C26H29NO5/c1-16-20-12-18-9-10-26(2,3)32-22(18)14-23(20)31-25(30)21(16)13-24(29)27-19(15-28)11-17-7-5-4-6-8-17/h4-8,12,14,19,28H,9-11,13,15H2,1-3H3,(H,27,29)/t19-/m1/s1
• InChIKey: AQEMPSBVBWLVFW-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164274093
• PubChem CID: 16408161

CALCULATED PROPERTIES

• Acid pKa: 14.508411
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.426102
• LogD (pH = 7.4): 3.426102
• Log P: 3.426102
• Molar Refractivity: 121.9339 cm^3
• Polarizability: 47.246693 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds