3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-7-[(3,5-dimethylphenyl)methoxy]-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 202813
• Molecular Formular: C31H37NO5
• Molecular Mass: 503.62918
• Monoisotopic Mass: 503.26717329
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCc1cc(cc(c1)C)C)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Cc1cc(COc2ccc3c(c2C)oc(=O)c(c3C)CC(=O)N2CC[C@@]3([C@H](C2)CCCC3)O)cc(c1)C
• InChI: InChI=1S/C31H37NO5/c1-19-13-20(2)15-23(14-19)18-36-27-9-8-25-21(3)26(30(34)37-29(25)22(27)4)16-28(33)32-12-11-31(35)10-6-5-7-24(31)17-32/h8-9,13-15,24,35H,5-7,10-12,16-18H2,1-4H3/t24-,31-/m0/s1
• InChIKey: OBENKEVCDXEYKG-DLLPINGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-7-[(3,5-dimethylphenyl)methoxy]-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 3-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-7-[(3,5-dimethylphenyl)methoxy]-4,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164258723
• PubChem CID: 16400371

CALCULATED PROPERTIES

• Acid pKa: 14.286414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.931432
• LogD (pH = 7.4): 4.9314322
• Log P: 4.9314322
• Molar Refractivity: 144.3708 cm^3
• Polarizability: 55.568275 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds