N-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamide

• ChemBase ID: 203134
• Molecular Formular: C27H34N2O6
• Molecular Mass: 482.56866
• Monoisotopic Mass: 482.24168682
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)NCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c1CCCCc1c(=O)o2)NCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C27H34N2O6/c1-17-12-21(25-19-7-2-3-8-20(19)26(32)35-22(25)13-17)34-16-23(30)28-14-24(31)29-11-10-27(33)9-5-4-6-18(27)15-29/h12-13,18,33H,2-11,14-16H2,1H3,(H,28,30)/t18-,27-/m0/s1
• InChIKey: NAMYCQKRVPMNPE-MYUZEXMDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamide
• IUPAC Traditional name: N-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamide

Database IDs

• PubChem SID: 164259044
• PubChem CID: 16400554

CALCULATED PROPERTIES

• Acid pKa: 12.349773
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8539008
• LogD (pH = 7.4): 1.8538965
• Log P: 1.8539008
• Molar Refractivity: 129.6973 cm^3
• Polarizability: 50.3385 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds