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

• ChemBase ID: 202584
• Molecular Formular: C26H33NO5
• Molecular Mass: 439.54392
• Monoisotopic Mass: 439.23587316
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C)CCCC3
• Canonical SMILES: CC(C(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)Oc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C26H33NO5/c1-16-22(11-10-20-19-8-3-4-9-21(19)25(29)32-23(16)20)31-17(2)24(28)27-14-13-26(30)12-6-5-7-18(26)15-27/h10-11,17-18,30H,3-9,12-15H2,1-2H3/t17?,18-,26-/m0/s1
• InChIKey: CUWCCCONWHQQCC-ZPINCGJTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258494
• PubChem CID: 16400241

CALCULATED PROPERTIES

• Acid pKa: 14.469562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5279484
• LogD (pH = 7.4): 3.5279484
• Log P: 3.5279484
• Molar Refractivity: 121.3877 cm^3
• Polarizability: 47.256657 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds