(1R,4aS,8aS)-2-(2,4-dimethoxybenzoyl)-1-(2-ethoxyphenyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 201829
• Molecular Formular: C26H33NO5
• Molecular Mass: 439.54392
• Monoisotopic Mass: 439.23587316
• SMILES: N1(C(=O)c2c(cc(cc2)OC)OC)[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)c1ccc(cc1OC)OC
• InChI: InChI=1S/C26H33NO5/c1-4-32-22-11-6-5-9-19(22)24-21-10-7-8-14-26(21,29)15-16-27(24)25(28)20-13-12-18(30-2)17-23(20)31-3/h5-6,9,11-13,17,21,24,29H,4,7-8,10,14-16H2,1-3H3/t21-,24-,26-/m0/s1
• InChIKey: PRLICLKVJOQTML-CVJWPJSTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-2-(2,4-dimethoxybenzoyl)-1-(2-ethoxyphenyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (1R,4aS,8aS)-2-(2,4-dimethoxybenzoyl)-1-(2-ethoxyphenyl)-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164257739
• PubChem CID: 16399941

CALCULATED PROPERTIES

• Acid pKa: 14.449586
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5205963
• LogD (pH = 7.4): 3.5205975
• Log P: 3.5205975
• Molar Refractivity: 123.4525 cm^3
• Polarizability: 47.885517 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds