(1R,4aS,8aS)-1-(2-methoxyphenyl)-2-(3,4,5-triethoxybenzoyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 200720
• Molecular Formular: C29H39NO6
• Molecular Mass: 497.62306
• Monoisotopic Mass: 497.27773797
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OC)cccc1)C(=O)c1cc(c(c(c1)OCC)OCC)OCC
• Canonical SMILES: CCOc1cc(cc(c1OCC)OCC)C(=O)N1CC[C@@]2([C@H]([C@@H]1c1ccccc1OC)CCCC2)O
• InChI: InChI=1S/C29H39NO6/c1-5-34-24-18-20(19-25(35-6-2)27(24)36-7-3)28(31)30-17-16-29(32)15-11-10-13-22(29)26(30)21-12-8-9-14-23(21)33-4/h8-9,12,14,18-19,22,26,32H,5-7,10-11,13,15-17H2,1-4H3/t22-,26-,29-/m0/s1
• InChIKey: UPMJQMWLDRYCIQ-ONALNCHISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-1-(2-methoxyphenyl)-2-(3,4,5-triethoxybenzoyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (1R,4aS,8aS)-1-(2-methoxyphenyl)-2-(3,4,5-triethoxybenzoyl)-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164256630
• PubChem CID: 16399699

CALCULATED PROPERTIES

• Acid pKa: 14.449586
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.076541
• LogD (pH = 7.4): 4.0765424
• Log P: 4.0765424
• Molar Refractivity: 139.4129 cm^3
• Polarizability: 54.091496 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds