2-{4-[(12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]phenoxy}acetamide

• ChemBase ID: 227264
• Molecular Formular: C29H31NO8
• Molecular Mass: 521.55834
• Monoisotopic Mass: 521.20496696
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(CC(=O)O2)c1ccc(OCC(=O)N)cc1)C
• Canonical SMILES: NC(=O)COc1ccc(cc1)C1CC(=O)Oc2c1c(O)c1c(c2)/C=C/CCCC(=O)CCCC(OC1=O)C
• InChI: InChI=1S/C29H31NO8/c1-17-6-5-9-20(31)8-4-2-3-7-19-14-23-27(28(34)26(19)29(35)37-17)22(15-25(33)38-23)18-10-12-21(13-11-18)36-16-24(30)32/h3,7,10-14,17,22,34H,2,4-6,8-9,15-16H2,1H3,(H2,30,32)/b7-3+
• InChIKey: KBQNUFNFMJFKDJ-XVNBXDOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraen-20-yl]phenoxy}acetamide
• IUPAC Traditional name: 2-{4-[(12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraen-20-yl]phenoxy}acetamide

Database IDs

• PubChem SID: 164283174
• PubChem CID: 71754394

CALCULATED PROPERTIES

• Acid pKa: 8.926178
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.524686
• LogD (pH = 7.4): 4.512219
• Log P: 4.524847
• Molar Refractivity: 139.7695 cm^3
• Polarizability: 53.691475 Å^3
• Polar Surface Area: 142.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds