1-(2,4-dimethoxyphenyl)-2-(3,4,5-triethoxybenzoyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 208903
• Molecular Formular: C30H41NO7
• Molecular Mass: 527.64904
• Monoisotopic Mass: 527.28830266
• SMILES: N1(C(c2c(cc(cc2)OC)OC)C2C(CC1)(O)CCCC2)C(=O)c1cc(c(c(c1)OCC)OCC)OCC
• Canonical SMILES: CCOc1cc(cc(c1OCC)OCC)C(=O)N1CCC2(C(C1c1ccc(cc1OC)OC)CCCC2)O
• InChI: InChI=1S/C30H41NO7/c1-6-36-25-17-20(18-26(37-7-2)28(25)38-8-3)29(32)31-16-15-30(33)14-10-9-11-23(30)27(31)22-13-12-21(34-4)19-24(22)35-5/h12-13,17-19,23,27,33H,6-11,14-16H2,1-5H3
• InChIKey: TYVRKGHAEUBDFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethoxyphenyl)-2-(3,4,5-triethoxybenzoyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: 1-(2,4-dimethoxyphenyl)-2-(3,4,5-triethoxybenzoyl)-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164264813
• PubChem CID: 4834884

CALCULATED PROPERTIES

• Acid pKa: 14.449586
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.9188695
• LogD (pH = 7.4): 3.918871
• Log P: 3.918871
• Molar Refractivity: 145.8761 cm^3
• Polarizability: 56.619976 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds