(4S,12E)-22-methoxy-4-methyl-20-[6-methyl-1-(2-methylpropyl)-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: 226837
• Molecular Formular: C36H41NO7
• Molecular Mass: 599.71324
• Monoisotopic Mass: 599.28830266
• SMILES: c1(c(=O)n(c2c(c1)cc(cc2)C)CC(C)C)C1c2c(c3C(=O)O[C@H](CCCC(=O)CCC/C=C/c3cc2OC(=O)C1)C)OC
• Canonical SMILES: COc1c2C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/c2cc2c1C(CC(=O)O2)c1cc2cc(C)ccc2n(c1=O)CC(C)C
• InChI: InChI=1S/C36H41NO7/c1-21(2)20-37-29-15-14-22(3)16-25(29)17-28(35(37)40)27-19-31(39)44-30-18-24-11-7-6-8-12-26(38)13-9-10-23(4)43-36(41)32(24)34(42-5)33(27)30/h7,11,14-18,21,23,27H,6,8-10,12-13,19-20H2,1-5H3/b11-7+/t23-,27?/m0/s1
• InChIKey: CNNHPUKVNFLIEA-ANXHXFNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,12E)-22-methoxy-4-methyl-20-[6-methyl-1-(2-methylpropyl)-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: (4S,12E)-22-methoxy-4-methyl-20-[6-methyl-1-(2-methylpropyl)-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: 164282747
• PubChem CID: 71753986

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.6351857
• LogD (pH = 7.4): 6.635188
• Log P: 6.635188
• Molar Refractivity: 170.3202 cm^3
• Polarizability: 64.94755 Å^3
• Polar Surface Area: 99.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds