(12E)-22-hydroxy-4-methyl-20-(5-phenylfuran-2-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

• ChemBase ID: 226543
• Molecular Formular: C31H30O7
• Molecular Mass: 514.5657
• Monoisotopic Mass: 514.1991533
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1oc(cc1)c1ccccc1)CC(=O)O2)C
• Canonical SMILES: O=C1CCC/C=C/c2cc3OC(=O)CC(c3c(c2C(=O)OC(CCC1)C)O)c1ccc(o1)c1ccccc1
• InChI: InChI=1S/C31H30O7/c1-19-9-8-14-22(32)13-7-3-6-12-21-17-26-29(30(34)28(21)31(35)36-19)23(18-27(33)38-26)25-16-15-24(37-25)20-10-4-2-5-11-20/h2,4-6,10-12,15-17,19,23,34H,3,7-9,13-14,18H2,1H3/b12-6+
• InChIKey: VLXUIGXOVLBJAX-WUXMJOGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-22-hydroxy-4-methyl-20-(5-phenylfuran-2-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-(5-phenylfuran-2-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: 164282453
• PubChem CID: 71753706

CALCULATED PROPERTIES

• Acid pKa: 8.907991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.5608287
• LogD (pH = 7.4): 6.5478377
• Log P: 6.560997
• Molar Refractivity: 142.8811 cm^3
• Polarizability: 55.888092 Å^3
• Polar Surface Area: 103.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds