(12E)-22-hydroxy-4-methyl-20-(pyridin-3-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

• ChemBase ID: 227210
• Molecular Formular: C26H27NO6
• Molecular Mass: 449.49568
• Monoisotopic Mass: 449.18383759
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(CC(=O)O2)c1cnccc1)C
• Canonical SMILES: O=C1CCC/C=C/c2cc3OC(=O)CC(c3c(c2C(=O)OC(CCC1)C)O)c1cccnc1
• InChI: InChI=1S/C26H27NO6/c1-16-7-5-11-19(28)10-4-2-3-8-17-13-21-24(25(30)23(17)26(31)32-16)20(14-22(29)33-21)18-9-6-12-27-15-18/h3,6,8-9,12-13,15-16,20,30H,2,4-5,7,10-11,14H2,1H3/b8-3+
• InChIKey: NQPLFOMDCWKAHF-FPYGCLRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-22-hydroxy-4-methyl-20-(pyridin-3-yl)-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• IUPAC Traditional name: (12E)-22-hydroxy-4-methyl-20-(pyridin-3-yl)-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

Database IDs

• PubChem SID: 164283120
• PubChem CID: 71754342

CALCULATED PROPERTIES

• Acid pKa: 8.925712
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.7127886
• LogD (pH = 7.4): 4.780019
• Log P: 4.793805
• Molar Refractivity: 123.2426 cm^3
• Polarizability: 47.194714 Å^3
• Polar Surface Area: 102.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds