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

• ChemBase ID: 203425
• Molecular Formular: C28H39NO5
• Molecular Mass: 469.61296
• Monoisotopic Mass: 469.28282335
• SMILES: N1(C([C@H]2[C@](CC1)(O)CCCC2)CCCC)C(=O)COc1c(c2c(c(cc(=O)o2)CCC)cc1)C
• Canonical SMILES: CCCCC1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)COc1ccc2c(c1C)oc(=O)cc2CCC
• InChI: InChI=1S/C28H39NO5/c1-4-6-11-23-22-10-7-8-14-28(22,32)15-16-29(23)25(30)18-33-24-13-12-21-20(9-5-2)17-26(31)34-27(21)19(24)3/h12-13,17,22-23,32H,4-11,14-16,18H2,1-3H3/t22-,23?,28-/m0/s1
• InChIKey: GTCIWEZRTKCJSP-WVCGAZCHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259335
• PubChem CID: 16400736

CALCULATED PROPERTIES

• Acid pKa: 14.457766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.855594
• LogD (pH = 7.4): 4.855594
• Log P: 4.855594
• Molar Refractivity: 132.4837 cm^3
• Polarizability: 51.66047 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds