2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-decahydroisoquinolin-2-yl]-N-benzylacetamide

• ChemBase ID: 201817
• Molecular Formular: C27H36N2O5
• Molecular Mass: 468.58514
• Monoisotopic Mass: 468.26242226
• SMILES: N1([C@@H](c2cc(c(c(c2)OC)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)NCc1ccccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C27H36N2O5/c1-32-22-15-20(16-23(33-2)26(22)34-3)25-21-11-7-8-12-27(21,31)13-14-29(25)18-24(30)28-17-19-9-5-4-6-10-19/h4-6,9-10,15-16,21,25,31H,7-8,11-14,17-18H2,1-3H3,(H,28,30)/t21-,25-,27-/m0/s1
• InChIKey: SGGYYSCWAPCMGF-NOOLENRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-decahydroisoquinolin-2-yl]-N-benzylacetamide
• IUPAC Traditional name: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-octahydroisoquinolin-2-yl]-N-benzylacetamide

Database IDs

• PubChem SID: 164257727
• PubChem CID: 16399937

CALCULATED PROPERTIES

• Acid pKa: 14.3525305
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1588436
• LogD (pH = 7.4): 2.5460951
• Log P: 2.7019107
• Molar Refractivity: 131.1783 cm^3
• Polarizability: 51.46934 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds