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]-2-methoxyphenoxy}acetamide

• ChemBase ID: 226505
• Molecular Formular: C30H33NO9
• Molecular Mass: 551.58432
• Monoisotopic Mass: 551.21553164
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1cc(c(OCC(=O)N)cc1)OC)CC(=O)O2)C
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)C1CC(=O)Oc2c1c(O)c1c(c2)/C=C/CCCC(=O)CCCC(OC1=O)C
• InChI: InChI=1S/C30H33NO9/c1-17-7-6-10-20(32)9-5-3-4-8-19-14-24-28(29(35)27(19)30(36)39-17)21(15-26(34)40-24)18-11-12-22(23(13-18)37-2)38-16-25(31)33/h4,8,11-14,17,21,35H,3,5-7,9-10,15-16H2,1-2H3,(H2,31,33)/b8-4+
• InChIKey: KKTFXBSWLJDKQR-XBXARRHUSA-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]-2-methoxyphenoxy}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]-2-methoxyphenoxy}acetamide

Database IDs

• PubChem SID: 164282415
• PubChem CID: 71753670

CALCULATED PROPERTIES

• Acid pKa: 8.926164
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.3670144
• LogD (pH = 7.4): 4.3545475
• Log P: 4.3671756
• Molar Refractivity: 146.2327 cm^3
• Polarizability: 56.232513 Å^3
• Polar Surface Area: 151.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds