7-{2-[(4aS,8aS)-1-butyl-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-4-butyl-8-methyl-2H-chromen-2-one

• ChemBase ID: 205358
• Molecular Formular: C29H41NO5
• Molecular Mass: 483.63954
• Monoisotopic Mass: 483.29847342
• SMILES: N1(C([C@H]2[C@](CC1)(O)CCCC2)CCCC)C(=O)COc1c(c2c(c(cc(=O)o2)CCCC)cc1)C
• Canonical SMILES: CCCCC1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)COc1ccc2c(c1C)oc(=O)cc2CCCC
• InChI: InChI=1S/C29H41NO5/c1-4-6-10-21-18-27(32)35-28-20(3)25(14-13-22(21)28)34-19-26(31)30-17-16-29(33)15-9-8-11-23(29)24(30)12-7-5-2/h13-14,18,23-24,33H,4-12,15-17,19H2,1-3H3/t23-,24?,29-/m0/s1
• InChIKey: HQHYUDWSTNBWEV-AFBHAILDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261268
• PubChem CID: 16401353

CALCULATED PROPERTIES

• Acid pKa: 14.457766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.300163
• LogD (pH = 7.4): 5.300163
• Log P: 5.300163
• Molar Refractivity: 137.0847 cm^3
• Polarizability: 53.500755 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds