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

• ChemBase ID: 202594
• Molecular Formular: C34H37NO5
• Molecular Mass: 539.66128
• Monoisotopic Mass: 539.26717329
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc2c(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(c2C)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C34H37NO5/c1-22-28-12-14-30(39-21-24-10-11-25-7-3-4-8-26(25)19-24)23(2)32(28)40-33(37)29(22)13-15-31(36)35-18-17-34(38)16-6-5-9-27(34)20-35/h3-4,7-8,10-12,14,19,27,38H,5-6,9,13,15-18,20-21H2,1-2H3/t27-,34-/m0/s1
• InChIKey: RXVCPLLHDQGSFG-FOPBOCKXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258504
• PubChem CID: 16400246

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: 61.3944 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