2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decahydroisoquinolin-2-yl]-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 200750
• Molecular Formular: C23H34N2O4
• Molecular Mass: 402.52706
• Monoisotopic Mass: 402.25185758
• SMILES: N1([C@@H](c2cc(c(cc2)O)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)N1CCCCC1
• Canonical SMILES: COc1cc(ccc1O)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)N1CCCCC1
• InChI: InChI=1S/C23H34N2O4/c1-29-20-15-17(8-9-19(20)26)22-18-7-3-4-10-23(18,28)11-14-25(22)16-21(27)24-12-5-2-6-13-24/h8-9,15,18,22,26,28H,2-7,10-14,16H2,1H3/t18-,22-,23-/m0/s1
• InChIKey: WTNJGYFYMAQZAK-TZYHBYERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decahydroisoquinolin-2-yl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-octahydroisoquinolin-2-yl]-1-(piperidin-1-yl)ethanone

Database IDs

• PubChem SID: 164256660
• PubChem CID: 7087859

CALCULATED PROPERTIES

• Acid pKa: 9.926938
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.0072700577
• LogD (pH = 7.4): 1.6598774
• Log P: 2.063257
• Molar Refractivity: 112.6589 cm^3
• Polarizability: 44.08527 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds