2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decahydroisoquinolin-2-yl]-N-pentylacetamide

• ChemBase ID: 200049
• Molecular Formular: C23H36N2O4
• Molecular Mass: 404.54294
• Monoisotopic Mass: 404.26750764
• SMILES: N1([C@@H](c2cc(c(cc2)O)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)NCCCCC
• Canonical SMILES: CCCCCNC(=O)CN1CC[C@@]2([C@H]([C@@H]1c1ccc(c(c1)OC)O)CCCC2)O
• InChI: InChI=1S/C23H36N2O4/c1-3-4-7-13-24-21(27)16-25-14-12-23(28)11-6-5-8-18(23)22(25)17-9-10-19(26)20(15-17)29-2/h9-10,15,18,22,26,28H,3-8,11-14,16H2,1-2H3,(H,24,27)/t18-,22-,23-/m0/s1
• InChIKey: COYIMEITIZUVMK-TZYHBYERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decahydroisoquinolin-2-yl]-N-pentylacetamide
• IUPAC Traditional name: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-octahydroisoquinolin-2-yl]-N-pentylacetamide

Database IDs

• PubChem SID: 164255959
• PubChem CID: 16399546

CALCULATED PROPERTIES

• Acid pKa: 9.925875
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9526585
• LogD (pH = 7.4): 2.4994464
• Log P: 2.7576826
• Molar Refractivity: 114.0948 cm^3
• Polarizability: 44.81103 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds