3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-4,8-dimethyl-7-[(2-methylnaphthalen-1-yl)methoxy]-2H-chromen-2-one

• ChemBase ID: 202824
• Molecular Formular: C34H37NO5
• Molecular Mass: 539.66128
• Monoisotopic Mass: 539.26717329
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCc1c2c(ccc1C)cccc2)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C34H37NO5/c1-21-11-12-24-8-4-5-10-27(24)29(21)20-39-30-14-13-26-22(2)28(33(37)40-32(26)23(30)3)18-31(36)35-17-16-34(38)15-7-6-9-25(34)19-35/h4-5,8,10-14,25,38H,6-7,9,15-20H2,1-3H3/t25-,34-/m0/s1
• InChIKey: VVZDEZMWLJCEFC-XDCSYDRFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-4,8-dimethyl-7-[(2-methylnaphthalen-1-yl)methoxy]-2H-chromen-2-one
• IUPAC Traditional name: 3-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-4,8-dimethyl-7-[(2-methylnaphthalen-1-yl)methoxy]chromen-2-one

Database IDs

• PubChem SID: 164258734
• PubChem CID: 16400378

CALCULATED PROPERTIES

• Acid pKa: 14.286413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.4074874
• LogD (pH = 7.4): 5.4074874
• Log P: 5.4074874
• Molar Refractivity: 155.7798 cm^3
• Polarizability: 61.31587 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