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

• ChemBase ID: 227782
• Molecular Formular: C33H32O8
• Molecular Mass: 556.60238
• Monoisotopic Mass: 556.20971798
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1oc(cc1)c1ccc(C(=O)C)cc1)CC(=O)O2)C
• Canonical SMILES: O=C1CCC/C=C/c2cc3OC(=O)CC(c3c(c2C(=O)OC(CCC1)C)O)c1ccc(o1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C33H32O8/c1-19-7-6-10-24(35)9-5-3-4-8-23-17-28-31(32(37)30(23)33(38)39-19)25(18-29(36)41-28)27-16-15-26(40-27)22-13-11-21(12-14-22)20(2)34/h4,8,11-17,19,25,37H,3,5-7,9-10,18H2,1-2H3/b8-4+
• InChIKey: HVKYPHHHEFMRSF-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-20-[5-(4-acetylphenyl)furan-2-yl]-22-hydroxy-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)-20-[5-(4-acetylphenyl)furan-2-yl]-22-hydroxy-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: 164283692
• PubChem CID: 71754902

CALCULATED PROPERTIES

• Acid pKa: 8.907991
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.1184764
• LogD (pH = 7.4): 6.105485
• Log P: 6.1186447
• Molar Refractivity: 153.2839 cm^3
• Polarizability: 59.62946 Å^3
• Polar Surface Area: 120.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds