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

• ChemBase ID: 202107
• Molecular Formular: C29H37NO6
• Molecular Mass: 495.60718
• Monoisotopic Mass: 495.26208791
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OCC)cccc1)C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCOc1ccccc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)/C=C/c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C29H37NO6/c1-5-36-23-12-7-6-10-21(23)27-22-11-8-9-15-29(22,32)16-17-30(27)26(31)14-13-20-18-24(33-2)28(35-4)25(19-20)34-3/h6-7,10,12-14,18-19,22,27,32H,5,8-9,11,15-17H2,1-4H3/b14-13+/t22-,27-,29-/m0/s1
• InChIKey: HBFIYIAJGVUIPX-JGYAJDALSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258017
• PubChem CID: 16399995

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.8680053
• LogD (pH = 7.4): 3.8681815
• Log P: 3.8681839
• Molar Refractivity: 139.6614 cm^3
• Polarizability: 54.13623 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.449587

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds