6-[3-(4a-hydroxy-decahydroisoquinolin-2-yl)-3-oxopropyl]-5,9-dimethyl-3-(4-phenylphenyl)-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 212543
• Molecular Formular: C37H37NO5
• Molecular Mass: 575.69338
• Monoisotopic Mass: 575.26717329
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CC3C(CC1)(O)CCCC3)C)cc1c(c2C)occ1c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCC2(C(C1)CCCC2)O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C37H37NO5/c1-23-29(15-16-33(39)38-19-18-37(41)17-7-6-10-28(37)21-38)36(40)43-35-24(2)34-31(20-30(23)35)32(22-42-34)27-13-11-26(12-14-27)25-8-4-3-5-9-25/h3-5,8-9,11-14,20,22,28,41H,6-7,10,15-19,21H2,1-2H3
• InChIKey: CZLCKUSTJXXOCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(4a-hydroxy-decahydroisoquinolin-2-yl)-3-oxopropyl]-5,9-dimethyl-3-(4-phenylphenyl)-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-[3-(4a-hydroxy-octahydroisoquinolin-2-yl)-3-oxopropyl]-5,9-dimethyl-3-(4-phenylphenyl)furo[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164268453
• PubChem CID: 4965165

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.2359257
• LogD (pH = 7.4): 6.23593
• Log P: 6.2359304
• Molar Refractivity: 166.9271 cm^3
• Polarizability: 68.12943 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds