N-{6-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-6-oxohexyl}-2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 203102
• Molecular Formular: C34H42N2O6
• Molecular Mass: 574.70708
• Monoisotopic Mass: 574.30428707
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)NCCCCCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)Cc1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NCCCCCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C34H42N2O6/c1-24-28-15-14-27(21-30(28)42-33(39)29(24)20-25-10-4-2-5-11-25)41-23-31(37)35-18-9-3-6-13-32(38)36-19-17-34(40)16-8-7-12-26(34)22-36/h2,4-5,10-11,14-15,21,26,40H,3,6-9,12-13,16-20,22-23H2,1H3,(H,35,37)/t26-,34-/m0/s1
• InChIKey: AFULRSYXYZZCLS-JKFCTSDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{6-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-6-oxohexyl}-2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-{6-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-6-oxohexyl}-2-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164259012
• PubChem CID: 16400533

CALCULATED PROPERTIES

• Acid pKa: 14.300722
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9082448
• LogD (pH = 7.4): 3.9082518
• Log P: 3.908252
• Molar Refractivity: 160.6087 cm^3
• Polarizability: 62.540043 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds