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

• ChemBase ID: 227220
• Molecular Formular: C37H40O7
• Molecular Mass: 596.7093
• Monoisotopic Mass: 596.27740362
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(CC(=O)O2)c1ccc(OCc2ccc(cc2)C(C)C)cc1)C
• Canonical SMILES: O=C1CCC/C=C/c2cc3OC(=O)CC(c3c(c2C(=O)OC(CCC1)C)O)c1ccc(cc1)OCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C37H40O7/c1-23(2)26-14-12-25(13-15-26)22-42-30-18-16-27(17-19-30)31-21-33(39)44-32-20-28-9-5-4-6-10-29(38)11-7-8-24(3)43-37(41)34(28)36(40)35(31)32/h5,9,12-20,23-24,31,40H,4,6-8,10-11,21-22H2,1-3H3/b9-5+
• InChIKey: SZWSJZAITXKCQL-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-22-hydroxy-4-methyl-20-(4-{[4-(propan-2-yl)phenyl]methoxy}phenyl)-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-[(4-isopropylphenyl)methoxy]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: 164283130
• PubChem CID: 71754352

CALCULATED PROPERTIES

• Acid pKa: 8.926178
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 8.823128
• LogD (pH = 7.4): 8.81066
• Log P: 8.823289
• Molar Refractivity: 170.6661 cm^3
• Polarizability: 65.62705 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds