4-butyl-7-({1-[1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-8-methyl-2H-chromen-2-one

• ChemBase ID: 210983
• Molecular Formular: C32H38ClNO5
• Molecular Mass: 552.10082
• Monoisotopic Mass: 551.243851
• SMILES: N1(C(=O)C(Oc2c(c3c(c(cc(=O)o3)CCCC)cc2)C)C)C(C2C(CC1)(O)CCCC2)c1ccc(cc1)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N1CCC2(C(C1c1ccc(cc1)Cl)CCCC2)O)C
• InChI: InChI=1S/C32H38ClNO5/c1-4-5-8-23-19-28(35)39-30-20(2)27(15-14-25(23)30)38-21(3)31(36)34-18-17-32(37)16-7-6-9-26(32)29(34)22-10-12-24(33)13-11-22/h10-15,19,21,26,29,37H,4-9,16-18H2,1-3H3
• InChIKey: BPPWJVYBXWKXHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266893
• PubChem CID: 4837274

CALCULATED PROPERTIES

• Acid pKa: 14.4489975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.428977
• LogD (pH = 7.4): 6.428977
• Log P: 6.428977
• Molar Refractivity: 152.5214 cm^3
• Polarizability: 59.433434 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds