(12E)-22-hydroxy-20-{4-[2-(4-methoxyphenyl)ethoxy]phenyl}-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

• ChemBase ID: 228121
• Molecular Formular: C36H38O8
• Molecular Mass: 598.68212
• Monoisotopic Mass: 598.25666818
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(CC(=O)O2)c1ccc(cc1)OCCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCOc1ccc(cc1)C1CC(=O)Oc2c1c(O)c1c(c2)/C=C/CCCC(=O)CCCC(OC1=O)C
• InChI: InChI=1S/C36H38O8/c1-23-7-6-10-27(37)9-5-3-4-8-26-21-31-34(35(39)33(26)36(40)43-23)30(22-32(38)44-31)25-13-17-29(18-14-25)42-20-19-24-11-15-28(41-2)16-12-24/h4,8,11-18,21,23,30,39H,3,5-7,9-10,19-20,22H2,1-2H3/b8-4+
• InChIKey: HHUIWNOORXBLOX-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-22-hydroxy-20-{4-[2-(4-methoxyphenyl)ethoxy]phenyl}-4-methyl-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-20-{4-[2-(4-methoxyphenyl)ethoxy]phenyl}-4-methyl-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: 164284031
• PubChem CID: 71755238

CALCULATED PROPERTIES

• Acid pKa: 8.926178
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 7.709108
• LogD (pH = 7.4): 7.6966414
• Log P: 7.7092695
• Molar Refractivity: 167.6935 cm^3
• Polarizability: 64.47243 Å^3
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds