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

• ChemBase ID: 199357
• Molecular Formular: C27H36N2O6
• Molecular Mass: 484.58454
• Monoisotopic Mass: 484.25733688
• SMILES: N1([C@@H](c2cc(c(c(c2)OC)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)CN1CC[C@@]2([C@H]([C@@H]1c1cc(OC)c(c(c1)OC)OC)CCCC2)O
• InChI: InChI=1S/C27H36N2O6/c1-32-20-10-8-19(9-11-20)28-24(30)17-29-14-13-27(31)12-6-5-7-21(27)25(29)18-15-22(33-2)26(35-4)23(16-18)34-3/h8-11,15-16,21,25,31H,5-7,12-14,17H2,1-4H3,(H,28,30)/t21-,25-,27-/m0/s1
• InChIKey: VZZQGYIEVFTSFW-NOOLENRPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255267
• PubChem CID: 16399385

CALCULATED PROPERTIES

• Acid pKa: 13.859193
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.4428726
• LogD (pH = 7.4): 2.7227662
• Log P: 2.8373349
• Molar Refractivity: 134.5873 cm^3
• Polarizability: 52.145576 Å^3
• Polar Surface Area: 89.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds