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

• ChemBase ID: 198767
• Molecular Formular: C28H35NO6
• Molecular Mass: 481.5806
• Monoisotopic Mass: 481.24643785
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OC)cccc1)C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CC[C@@]3([C@H]([C@@H]2c2ccccc2OC)CCCC3)O)cc(c1OC)OC
• InChI: InChI=1S/C28H35NO6/c1-32-22-11-6-5-9-20(22)26-21-10-7-8-14-28(21,31)15-16-29(26)25(30)13-12-19-17-23(33-2)27(35-4)24(18-19)34-3/h5-6,9,11-13,17-18,21,26,31H,7-8,10,14-16H2,1-4H3/b13-12+/t21-,26-,28-/m0/s1
• InChIKey: BHFPXTLPNRCOFN-RIRSPIOUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254677
• PubChem CID: 16399246

CALCULATED PROPERTIES

• Acid pKa: 14.449587
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5111973
• LogD (pH = 7.4): 3.5113735
• Log P: 3.511376
• Molar Refractivity: 134.9128 cm^3
• Polarizability: 52.296463 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds