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

• ChemBase ID: 203040
• Molecular Formular: C27H33N3O7
• Molecular Mass: 511.56682
• Monoisotopic Mass: 511.23185041
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NCC(=O)NCC(=O)N1C[C@H]4[C@](CC1)(O)CCCC4)cc3)CCC2
• Canonical SMILES: O=C(NCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)CNC(=O)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C27H33N3O7/c31-23(29-14-25(33)30-11-10-27(35)9-2-1-4-17(27)15-30)13-28-24(32)16-36-18-7-8-20-19-5-3-6-21(19)26(34)37-22(20)12-18/h7-8,12,17,35H,1-6,9-11,13-16H2,(H,28,32)(H,29,31)/t17-,27-/m0/s1
• InChIKey: NDZHVBKIFZZSOO-SOKVYYICSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258950
• PubChem CID: 16400498

CALCULATED PROPERTIES

• Acid pKa: 11.780524
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.20937267
• LogD (pH = 7.4): -0.2093885
• Log P: -0.20937248
• Molar Refractivity: 132.8586 cm^3
• Polarizability: 51.675137 Å^3
• Polar Surface Area: 134.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds