(2E)-1-[(1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 206597
• Molecular Formular: C29H37NO7
• Molecular Mass: 511.60658
• Monoisotopic Mass: 511.25700253
• SMILES: [C@H]1(N(C(=O)/C=C/c2cc(c(c(c2)OC)OC)OC)CC[C@@]2([C@H]1CCCC2)O)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)/C=C/c1cc(OC)c(c(c1)OC)OC)OC
• InChI: InChI=1S/C29H37NO7/c1-33-20-10-11-23(34-2)21(18-20)27-22-8-6-7-13-29(22,32)14-15-30(27)26(31)12-9-19-16-24(35-3)28(37-5)25(17-19)36-4/h9-12,16-18,22,27,32H,6-8,13-15H2,1-5H3/b12-9+/t22-,27-,29-/m0/s1
• InChIKey: OZMFPBQOYXWXSU-IXXIRNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[(1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[(1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164262507
• PubChem CID: 16401642

CALCULATED PROPERTIES

• Acid pKa: 14.449585
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.353526
• LogD (pH = 7.4): 3.3537023
• Log P: 3.3537047
• Molar Refractivity: 141.376 cm^3
• Polarizability: 54.822693 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds