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

• ChemBase ID: 202942
• Molecular Formular: C27H34N2O6
• Molecular Mass: 482.56866
• Monoisotopic Mass: 482.24168682
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)NCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C)C
• Canonical SMILES: O=C(C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C)NCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C27H34N2O6/c1-16-12-21(24-19-7-5-8-20(19)26(32)35-22(24)13-16)34-17(2)25(31)28-14-23(30)29-11-10-27(33)9-4-3-6-18(27)15-29/h12-13,17-18,33H,3-11,14-15H2,1-2H3,(H,28,31)/t17?,18-,27-/m0/s1
• InChIKey: IBWBZJFXIOHSRC-JHPYAOMDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258852
• PubChem CID: 16400450

CALCULATED PROPERTIES

• Acid pKa: 12.309868
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9780964
• LogD (pH = 7.4): 1.9780917
• Log P: 1.9780964
• Molar Refractivity: 129.5902 cm^3
• Polarizability: 50.33835 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