N-[4-(2-hydroxyethyl)phenyl]-2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamide

• ChemBase ID: 213824
• Molecular Formular: C26H25NO5
• Molecular Mass: 431.4804
• Monoisotopic Mass: 431.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)Nc1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C26H25NO5/c1-15-19-12-21-18-4-2-3-5-22(18)31-24(21)14-23(19)32-26(30)20(15)13-25(29)27-17-8-6-16(7-9-17)10-11-28/h6-9,12,14,28H,2-5,10-11,13H2,1H3,(H,27,29)
• InChIKey: WYZMWUIZBVSEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-hydroxyethyl)phenyl]-2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamide
• IUPAC Traditional name: N-[4-(2-hydroxyethyl)phenyl]-2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamide

Database IDs

• PubChem SID: 164269734
• PubChem CID: 4868979

CALCULATED PROPERTIES

• Acid pKa: 10.945786
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9337146
• LogD (pH = 7.4): 3.9335928
• Log P: 3.9337163
• Molar Refractivity: 122.6571 cm^3
• Polarizability: 47.09005 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds