7-({1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-8-methyl-4-propyl-2H-chromen-2-one

• ChemBase ID: 202969
• Molecular Formular: C31H36ClNO5
• Molecular Mass: 538.07424
• Monoisotopic Mass: 537.22820094
• SMILES: N1(C(=O)C(Oc2c(c3c(c(cc(=O)o3)CCC)cc2)C)C)[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)Cl
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N1CC[C@@]2([C@H]([C@@H]1c1ccc(cc1)Cl)CCCC2)O)C
• InChI: InChI=1S/C31H36ClNO5/c1-4-7-22-18-27(34)38-29-19(2)26(14-13-24(22)29)37-20(3)30(35)33-17-16-31(36)15-6-5-8-25(31)28(33)21-9-11-23(32)12-10-21/h9-14,18,20,25,28,36H,4-8,15-17H2,1-3H3/t20?,25-,28-,31-/m0/s1
• InChIKey: QFCFOMVNGPMSCK-BJKSSELISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-8-methyl-4-propyl-2H-chromen-2-one
• IUPAC Traditional name: 7-({1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-8-methyl-4-propylchromen-2-one

Database IDs

• PubChem SID: 164258879
• PubChem CID: 16400460

CALCULATED PROPERTIES

• Acid pKa: 14.4489975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.9844084
• LogD (pH = 7.4): 5.9844084
• Log P: 5.9844084
• Molar Refractivity: 147.9204 cm^3
• Polarizability: 57.59424 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds