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

• ChemBase ID: 203060
• Molecular Formular: C34H37NO5
• Molecular Mass: 539.66128
• Monoisotopic Mass: 539.26717329
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(c2c(cc1)cccc2)C)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)OCc1ccc2c(c1C)cccc2
• InChI: InChI=1S/C34H37NO5/c1-22-25(11-10-24-7-3-4-9-28(22)24)21-39-27-12-13-29-23(2)30(33(37)40-31(29)19-27)14-15-32(36)35-18-17-34(38)16-6-5-8-26(34)20-35/h3-4,7,9-13,19,26,38H,5-6,8,14-18,20-21H2,1-2H3/t26-,34-/m0/s1
• InChIKey: VCMYDIKVDKFNLT-JKFCTSDTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258970
• PubChem CID: 16400510

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.33863
• LogD (pH = 7.4): 5.3386345
• Log P: 5.338635
• Molar Refractivity: 155.3396 cm^3
• Polarizability: 61.391697 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