(1S)-7-(benzyloxy)-1-{[3-(benzyloxy)-4-methoxyphenyl]methyl}-6-methoxy-2-[(1S)-1-phenylethyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 176560
• Molecular Formular: C40H41NO4
• Molecular Mass: 599.75784
• Monoisotopic Mass: 599.3035588
• SMILES: c1(c(cc2c(c1)[C@@H](N(CC2)[C@H](c1ccccc1)C)Cc1cc(c(cc1)OC)OCc1ccccc1)OC)OCc1ccccc1
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1)C[C@H]1c2cc(OCc3ccccc3)c(cc2CCN1[C@H](c1ccccc1)C)OC
• InChI: InChI=1S/C40H41NO4/c1-29(33-17-11-6-12-18-33)41-22-21-34-25-38(43-3)40(45-28-31-15-9-5-10-16-31)26-35(34)36(41)23-32-19-20-37(42-2)39(24-32)44-27-30-13-7-4-8-14-30/h4-20,24-26,29,36H,21-23,27-28H2,1-3H3/t29-,36-/m0/s1
• InChIKey: XXQBJXJDEBHWJP-IVUOSGLUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-7-(benzyloxy)-1-{[3-(benzyloxy)-4-methoxyphenyl]methyl}-6-methoxy-2-[(1S)-1-phenylethyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: (1S)-7-(benzyloxy)-1-{[3-(benzyloxy)-4-methoxyphenyl]methyl}-6-methoxy-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: (1S)-1,2,3,4-Tetrahydro-1-[(3-benzyloxy-4-methoxyphenyl)methyl]-7-benzyloxy-6-methoxy-2-phenylethyl-isoquinoline; 2-(1-Phenylethyl) Nor Reticuline Dibenzyl Ether

Database IDs

• PubChem SID: 164232470
• PubChem CID: 71751614

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 7.553231
• LogD (pH = 7.4): 8.862334
• Log P: 8.986742
• Molar Refractivity: 181.0575 cm^3
• Polarizability: 70.52333 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false
• H Acceptors: 5

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - P321270

Reticuline (R188500) derivative.