6-[3-(4a-hydroxy-decahydroisoquinolin-2-yl)-3-oxopropyl]-5-methyl-3-(4-phenylphenyl)-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 213542
• Molecular Formular: C36H35NO5
• Molecular Mass: 561.6668
• Monoisotopic Mass: 561.25152323
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)c1ccccc1)c2)C)CCC(=O)N1CC2C(CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CCC2(C(C1)CCCC2)O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C36H35NO5/c1-23-28(14-15-34(38)37-18-17-36(40)16-6-5-9-27(36)21-37)35(39)42-33-20-32-30(19-29(23)33)31(22-41-32)26-12-10-25(11-13-26)24-7-3-2-4-8-24/h2-4,7-8,10-13,19-20,22,27,40H,5-6,9,14-18,21H2,1H3
• InChIKey: RLKJYBFXUNJOPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(4a-hydroxy-decahydroisoquinolin-2-yl)-3-oxopropyl]-5-methyl-3-(4-phenylphenyl)-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-[3-(4a-hydroxy-octahydroisoquinolin-2-yl)-3-oxopropyl]-5-methyl-3-(4-phenylphenyl)furo[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164269452
• PubChem CID: 4967563

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.7225046
• LogD (pH = 7.4): 5.722509
• Log P: 5.722509
• Molar Refractivity: 161.8859 cm^3
• Polarizability: 66.36282 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds