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

• ChemBase ID: 203164
• Molecular Formular: C32H39NO5
• Molecular Mass: 517.65576
• Monoisotopic Mass: 517.28282335
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(cc(c1)C)C)C)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Cc1cc(COc2ccc3c(c2C)oc(=O)c(c3C)CCC(=O)N2CC[C@@]3([C@H](C2)CCCC3)O)cc(c1)C
• InChI: InChI=1S/C32H39NO5/c1-20-15-21(2)17-24(16-20)19-37-28-10-8-26-22(3)27(31(35)38-30(26)23(28)4)9-11-29(34)33-14-13-32(36)12-6-5-7-25(32)18-33/h8,10,15-17,25,36H,5-7,9,11-14,18-19H2,1-4H3/t25-,32-/m0/s1
• InChIKey: XYJOCHDMPQDHTH-UKJJDJLKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259074
• PubChem CID: 16400572

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.375996
• LogD (pH = 7.4): 5.376001
• Log P: 5.376001
• Molar Refractivity: 148.9718 cm^3
• Polarizability: 57.409817 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds