3-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-7-[(4-tert-butylphenyl)methoxy]-4-methyl-2H-chromen-2-one

• ChemBase ID: 202879
• Molecular Formular: C33H41NO5
• Molecular Mass: 531.68234
• Monoisotopic Mass: 531.29847342
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccc(C(C)(C)C)cc1)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C33H41NO5/c1-22-27-13-12-26(38-21-23-8-10-24(11-9-23)32(2,3)4)19-29(27)39-31(36)28(22)14-15-30(35)34-18-17-33(37)16-6-5-7-25(33)20-34/h8-13,19,25,37H,5-7,14-18,20-21H2,1-4H3/t25-,33-/m0/s1
• InChIKey: UDAKLXKUDGRWLU-JQJBXXCASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-7-[(4-tert-butylphenyl)methoxy]-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-7-[(4-tert-butylphenyl)methoxy]-4-methylchromen-2-one

Database IDs

• PubChem SID: 164258789
• PubChem CID: 16400412

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.3807883
• LogD (pH = 7.4): 5.3807926
• Log P: 5.380793
• Molar Refractivity: 152.5141 cm^3
• Polarizability: 59.401775 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds