N-(2,3-dihydroxypropyl)-2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-methylacetamide

• ChemBase ID: 218688
• Molecular Formular: C26H29NO7
• Molecular Mass: 467.51096
• Monoisotopic Mass: 467.19440227
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)N(CC(O)CO)C)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: OCC(CN(C(=O)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1)C)O
• InChI: InChI=1S/C26H29NO7/c1-26(2)10-9-18-20(34-26)12-21(32-15-22(30)27(3)13-17(29)14-28)24-19(11-23(31)33-25(18)24)16-7-5-4-6-8-16/h4-8,11-12,17,28-29H,9-10,13-15H2,1-3H3
• InChIKey: UJILHNOKPXAHHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydroxypropyl)-2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-methylacetamide
• IUPAC Traditional name: N-(2,3-dihydroxypropyl)-2-({8,8-dimethyl-2-oxo-4-phenyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-methylacetamide

Database IDs

• PubChem SID: 164274598
• PubChem CID: 16408640

CALCULATED PROPERTIES

• Acid pKa: 13.981916
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8807803
• LogD (pH = 7.4): 1.8807803
• Log P: 1.8807803
• Molar Refractivity: 134.9503 cm^3
• Polarizability: 48.569885 Å^3
• Polar Surface Area: 105.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds