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

• ChemBase ID: 201833
• Molecular Formular: C30H41NO6
• Molecular Mass: 511.64964
• Monoisotopic Mass: 511.29338804
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OCC)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]1c1ccccc1OCC)CCCC2)O
• InChI: InChI=1S/C30H41NO6/c1-5-34-24-15-10-9-13-22(24)27-23-14-11-12-16-30(23,33)17-18-31(27)29(32)21-19-25(35-6-2)28(37-8-4)26(20-21)36-7-3/h9-10,13,15,19-20,23,27,33H,5-8,11-12,14,16-18H2,1-4H3/t23-,27-,30-/m0/s1
• InChIKey: BIWBWLXLEJJNPK-VZPHFUHGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257743
• PubChem CID: 16399942

CALCULATED PROPERTIES

• Acid pKa: 14.449586
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.4333487
• LogD (pH = 7.4): 4.43335
• Log P: 4.43335
• Molar Refractivity: 144.1615 cm^3
• Polarizability: 55.930798 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds