(12E)-22-hydroxy-4-methyl-20-(1-methyl-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: 226555
• Molecular Formular: C31H31NO7
• Molecular Mass: 529.58034
• Monoisotopic Mass: 529.21005234
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)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)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C31H31NO7/c1-18-9-8-13-21(33)12-5-3-4-11-20-16-25-28(29(35)27(20)31(37)38-18)22(17-26(34)39-25)23-15-19-10-6-7-14-24(19)32(2)30(23)36/h4,6-7,10-11,14-16,18,22,35H,3,5,8-9,12-13,17H2,1-2H3/b11-4+
• InChIKey: FTVNIFJUUJWBRF-NYYWCZLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-22-hydroxy-4-methyl-20-(1-methyl-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-(1-methyl-2-oxoquinolin-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: 164282465
• PubChem CID: 71753718

CALCULATED PROPERTIES

• Acid pKa: 8.924544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.3814073
• LogD (pH = 7.4): 5.3688946
• Log P: 5.3815694
• Molar Refractivity: 147.0525 cm^3
• Polarizability: 55.75922 Å^3
• Polar Surface Area: 110.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds