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

• ChemBase ID: 198669
• Molecular Formular: C29H37NO7
• Molecular Mass: 511.60658
• Monoisotopic Mass: 511.25700253
• SMILES: N1([C@@H](c2c(cc(cc2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)/C=C/c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C29H37NO7/c1-33-20-10-11-21(23(18-20)34-2)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: PMFNNFMCELNYRP-IXXIRNOKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254579
• PubChem CID: 16399225

CALCULATED PROPERTIES

• Acid pKa: 14.449587
• 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: 54.82359 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds