7-{2-[(4aS,8aS)-1-butyl-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 202368
• Molecular Formular: C28H37NO5
• Molecular Mass: 467.59708
• Monoisotopic Mass: 467.26717329
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N1C([C@H]2[C@](CC1)(O)CCCC2)CCCC)CCC3
• Canonical SMILES: CCCCC1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C28H37NO5/c1-3-4-11-23-22-10-5-6-14-28(22,32)15-16-29(23)25(30)17-33-24-13-12-20-19-8-7-9-21(19)27(31)34-26(20)18(24)2/h12-13,22-23,32H,3-11,14-17H2,1-2H3/t22-,23?,28-/m0/s1
• InChIKey: DYFCHKHQBWBZGI-WVCGAZCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[(4aS,8aS)-1-butyl-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7-{2-[(4aS,8aS)-1-butyl-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-6-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164258278
• PubChem CID: 16400121

CALCULATED PROPERTIES

• Acid pKa: 14.457766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.34285
• LogD (pH = 7.4): 4.34285
• Log P: 4.34285
• Molar Refractivity: 130.4376 cm^3
• Polarizability: 50.934555 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds