2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide

• ChemBase ID: 208176
• Molecular Formular: C23H30N2O5
• Molecular Mass: 414.4947
• Monoisotopic Mass: 414.21547207
• SMILES: N1([C@@H](c2cc(c(cc2)O)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)NCc1occc1
• Canonical SMILES: COc1cc(ccc1O)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)NCc1ccco1
• InChI: InChI=1S/C23H30N2O5/c1-29-20-13-16(7-8-19(20)26)22-18-6-2-3-9-23(18,28)10-11-25(22)15-21(27)24-14-17-5-4-12-30-17/h4-5,7-8,12-13,18,22,26,28H,2-3,6,9-11,14-15H2,1H3,(H,24,27)/t18-,22-,23-/m0/s1
• InChIKey: USKDJLYEQAFBEQ-TZYHBYERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide

Database IDs

• PubChem SID: 164264086
• PubChem CID: 7093168

CALCULATED PROPERTIES

• Acid pKa: 9.925025
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.27002913
• LogD (pH = 7.4): 1.6286956
• Log P: 1.7739346
• Molar Refractivity: 112.6237 cm^3
• Polarizability: 43.919556 Å^3
• Polar Surface Area: 95.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds