(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-2-(3,4,5-triethoxybenzoyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 201540
• Molecular Formular: C32H46N2O5
• Molecular Mass: 538.71804
• Monoisotopic Mass: 538.34067258
• SMILES: N1(C(=O)c2cc(c(c(c2)OCC)OCC)OCC)[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(N(CC)CC)cc1
• Canonical SMILES: CCOc1cc(cc(c1OCC)OCC)C(=O)N1CC[C@@]2([C@H]([C@@H]1c1ccc(cc1)N(CC)CC)CCCC2)O
• InChI: InChI=1S/C32H46N2O5/c1-6-33(7-2)25-16-14-23(15-17-25)29-26-13-11-12-18-32(26,36)19-20-34(29)31(35)24-21-27(37-8-3)30(39-10-5)28(22-24)38-9-4/h14-17,21-22,26,29,36H,6-13,18-20H2,1-5H3/t26-,29-,32-/m0/s1
• InChIKey: SNCZWXBANJWZBM-OBWKWBNQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257450
• PubChem CID: 16399873

CALCULATED PROPERTIES

• Acid pKa: 14.449721
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.658942
• LogD (pH = 7.4): 5.0477695
• Log P: 5.0558734
• Molar Refractivity: 156.8755 cm^3
• Polarizability: 60.07229 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds