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

• ChemBase ID: 203861
• Molecular Formular: C26H33NO5
• Molecular Mass: 439.54392
• Monoisotopic Mass: 439.23587316
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(c(c3)CC)OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCc1cc2c(cc1OCC(=O)N1CC[C@@]3([C@H](C1)CCCC3)O)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C26H33NO5/c1-2-17-13-21-19-8-3-4-9-20(19)25(29)32-23(21)14-22(17)31-16-24(28)27-12-11-26(30)10-6-5-7-18(26)15-27/h13-14,18,30H,2-12,15-16H2,1H3/t18-,26-/m0/s1
• InChIKey: DMIBOEQGDVBRAP-QYBDOPJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259771
• PubChem CID: 16400974

CALCULATED PROPERTIES

• Acid pKa: 14.466875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4037528
• LogD (pH = 7.4): 3.4037528
• Log P: 3.4037528
• Molar Refractivity: 121.4948 cm^3
• Polarizability: 47.254513 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds