(1R,4aS,8aS)-2-benzoyl-1-(3,4,5-trimethoxyphenyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 200480
• Molecular Formular: C25H31NO5
• Molecular Mass: 425.51734
• Monoisotopic Mass: 425.2202231
• SMILES: N1([C@@H](c2cc(c(c(c2)OC)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)C(=O)c1ccccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)c1ccccc1
• InChI: InChI=1S/C25H31NO5/c1-29-20-15-18(16-21(30-2)23(20)31-3)22-19-11-7-8-12-25(19,28)13-14-26(22)24(27)17-9-5-4-6-10-17/h4-6,9-10,15-16,19,22,28H,7-8,11-14H2,1-3H3/t19-,22-,25-/m0/s1
• InChIKey: ITSCQCNNKPDZBV-JTJYXVOQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256390
• PubChem CID: 7087751

CALCULATED PROPERTIES

• Acid pKa: 14.4497175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1637878
• LogD (pH = 7.4): 3.1637895
• Log P: 3.1637895
• Molar Refractivity: 118.7039 cm^3
• Polarizability: 46.047295 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds