N-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamide

• ChemBase ID: 203054
• Molecular Formular: C26H32N2O6
• Molecular Mass: 468.54208
• Monoisotopic Mass: 468.22603675
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NCC(=O)N1C[C@H]4[C@](CC1)(O)CCCC4)cc3)CCCC2
• Canonical SMILES: O=C(NCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C26H32N2O6/c29-23(27-14-24(30)28-12-11-26(32)10-4-3-5-17(26)15-28)16-33-18-8-9-20-19-6-1-2-7-21(19)25(31)34-22(20)13-18/h8-9,13,17,32H,1-7,10-12,14-16H2,(H,27,29)/t17-,26-/m0/s1
• InChIKey: GAEKFQZLPDRKLJ-QLXKLKPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamide
• IUPAC Traditional name: N-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamide

Database IDs

• PubChem SID: 164258964
• PubChem CID: 16400507

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 1.3404794
• LogD (pH = 7.4): 1.3404719
• Log P: 1.3404795
• Molar Refractivity: 124.6561 cm^3
• Polarizability: 48.576576 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.106049
• H Acceptors: 5

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds