N-{6-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-6-oxohexyl}-2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]propanamide

• ChemBase ID: 202397
• Molecular Formular: C30H42N2O6
• Molecular Mass: 526.66428
• Monoisotopic Mass: 526.30428707
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(C(=O)NCCCCCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C)C)C
• Canonical SMILES: Cc1cc(OC(C(=O)NCCCCCC(=O)N2CC[C@@]3([C@H](C2)CCCC3)O)C)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C30H42N2O6/c1-19-16-24(27-20(2)21(3)29(35)38-25(27)17-19)37-22(4)28(34)31-14-9-5-6-11-26(33)32-15-13-30(36)12-8-7-10-23(30)18-32/h16-17,22-23,36H,5-15,18H2,1-4H3,(H,31,34)/t22?,23-,30-/m0/s1
• InChIKey: NECBSLOSHPMWGW-NQOFDSNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{6-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-6-oxohexyl}-2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]propanamide
• IUPAC Traditional name: N-{6-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-6-oxohexyl}-2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]propanamide

Database IDs

• PubChem SID: 164258307
• PubChem CID: 16400137

CALCULATED PROPERTIES

• Acid pKa: 14.348331
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4120579
• LogD (pH = 7.4): 3.4120648
• Log P: 3.412065
• Molar Refractivity: 145.4478 cm^3
• Polarizability: 56.56891 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds