6-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-2,5-dimethyl-3-phenyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 203031
• Molecular Formular: C31H33NO5
• Molecular Mass: 499.59742
• Monoisotopic Mass: 499.23587316
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)N1C[C@H]3[C@](CC1)(O)CCCC3)C)c2)C)c1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C31H33NO5/c1-19-23(11-12-28(33)32-15-14-31(35)13-7-6-10-22(31)18-32)30(34)37-26-17-27-25(16-24(19)26)29(20(2)36-27)21-8-4-3-5-9-21/h3-5,8-9,16-17,22,35H,6-7,10-15,18H2,1-2H3/t22-,31-/m0/s1
• InChIKey: KIBAFRAWLLRTNG-UGDMGKLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-2,5-dimethyl-3-phenyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-2,5-dimethyl-3-phenylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164258941
• PubChem CID: 16400495

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2748404
• LogD (pH = 7.4): 4.2748446
• Log P: 4.2748446
• Molar Refractivity: 141.8994 cm^3
• Polarizability: 57.115093 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds