8-methoxy-6-{3-methoxy-4-[2-(2-methyl-1H-indol-3-yl)-2-oxoethoxy]phenyl}-1,3-dimethyl-4H-cyclohepta[c]furan-4-one

• ChemBase ID: 216540
• Molecular Formular: C30H27NO6
• Molecular Mass: 497.53848
• Monoisotopic Mass: 497.18383759
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OC)c1cc(c(OCC(=O)c2c([nH]c3c2cccc3)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(=O)c1c(C)[nH]c2c1cccc2)c1cc(=O)c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C30H27NO6/c1-16-28(21-8-6-7-9-22(21)31-16)24(33)15-36-25-11-10-19(13-26(25)34-4)20-12-23(32)29-17(2)37-18(3)30(29)27(14-20)35-5/h6-14,31H,15H2,1-5H3
• InChIKey: LWJDURVSXWAHQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-6-{3-methoxy-4-[2-(2-methyl-1H-indol-3-yl)-2-oxoethoxy]phenyl}-1,3-dimethyl-4H-cyclohepta[c]furan-4-one
• IUPAC Traditional name: 8-methoxy-6-{3-methoxy-4-[2-(2-methyl-1H-indol-3-yl)-2-oxoethoxy]phenyl}-1,3-dimethylcyclohepta[c]furan-4-one

Database IDs

• PubChem SID: 164272450
• PubChem CID: 16406839

CALCULATED PROPERTIES

• Acid pKa: 13.295936
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0740457
• LogD (pH = 7.4): 4.074045
• Log P: 4.0740457
• Molar Refractivity: 144.0352 cm^3
• Polarizability: 54.535786 Å^3
• Polar Surface Area: 90.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds