(1R,4aS,8aS)-2-[(4-methylphenyl)methyl]-1-(3,4,5-trimethoxyphenyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 201665
• Molecular Formular: C26H35NO4
• Molecular Mass: 425.5604
• Monoisotopic Mass: 425.25660861
• SMILES: N1([C@@H](c2cc(c(c(c2)OC)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)Cc1ccc(cc1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)Cc1ccc(cc1)C
• InChI: InChI=1S/C26H35NO4/c1-18-8-10-19(11-9-18)17-27-14-13-26(28)12-6-5-7-21(26)24(27)20-15-22(29-2)25(31-4)23(16-20)30-3/h8-11,15-16,21,24,28H,5-7,12-14,17H2,1-4H3/t21-,24-,26-/m0/s1
• InChIKey: UWRQLAGOUKFNKV-CVJWPJSTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-2-[(4-methylphenyl)methyl]-1-(3,4,5-trimethoxyphenyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (1R,4aS,8aS)-2-[(4-methylphenyl)methyl]-1-(3,4,5-trimethoxyphenyl)-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164257575
• PubChem CID: 11875439

CALCULATED PROPERTIES

• Acid pKa: 14.451315
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4857721
• LogD (pH = 7.4): 3.2445602
• Log P: 4.3206153
• Molar Refractivity: 123.416 cm^3
• Polarizability: 48.342842 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds