(12E)-22-hydroxy-4-methyl-20-(quinolin-6-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

• ChemBase ID: 226739
• Molecular Formular: C30H29NO6
• Molecular Mass: 499.55436
• Monoisotopic Mass: 499.19948765
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1cc3c(nccc3)cc1)CC(=O)O2)C
• Canonical SMILES: O=C1CCC/C=C/c2cc3OC(=O)CC(c3c(c2C(=O)OC(CCC1)C)O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C30H29NO6/c1-18-7-5-11-22(32)10-4-2-3-8-21-16-25-28(29(34)27(21)30(35)36-18)23(17-26(33)37-25)19-12-13-24-20(15-19)9-6-14-31-24/h3,6,8-9,12-16,18,23,34H,2,4-5,7,10-11,17H2,1H3/b8-3+
• InChIKey: ANCJBVFGWXAAGZ-FPYGCLRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-22-hydroxy-4-methyl-20-(quinolin-6-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-(quinolin-6-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: 164282649
• PubChem CID: 71753892

CALCULATED PROPERTIES

• Acid pKa: 8.92619
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.1321063
• LogD (pH = 7.4): 6.1560183
• Log P: 6.169132
• Molar Refractivity: 139.3208 cm^3
• Polarizability: 54.684788 Å^3
• Polar Surface Area: 102.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds