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

• ChemBase ID: 227071
• Molecular Formular: C30H29NO7
• Molecular Mass: 515.55376
• Monoisotopic Mass: 515.19440227
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)C1c2c(c3C(=O)OC(CCCC(=O)CCC/C=C/c3cc2OC(=O)C1)C)O
• Canonical SMILES: O=C1CCC/C=C/c2cc3OC(=O)CC(c3c(c2C(=O)OC(CCC1)C)O)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C30H29NO7/c1-17-8-7-12-20(32)11-4-2-3-10-19-15-24-27(28(34)26(19)30(36)37-17)21(16-25(33)38-24)22-14-18-9-5-6-13-23(18)31-29(22)35/h3,5-6,9-10,13-15,17,21,34H,2,4,7-8,11-12,16H2,1H3,(H,31,35)/b10-3+
• InChIKey: IOTMUZMRGHPKRE-XCVCLJGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-22-hydroxy-4-methyl-20-(2-oxo-1,2-dihydroquinolin-3-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-(2-oxo-1H-quinolin-3-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: 164282981
• PubChem CID: 71754209

CALCULATED PROPERTIES

• Acid pKa: 8.924537
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.517341
• LogD (pH = 7.4): 5.5048285
• Log P: 5.5175033
• Molar Refractivity: 143.9366 cm^3
• Polarizability: 53.92255 Å^3
• Polar Surface Area: 119.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds