6-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-2,5,9-trimethyl-3-phenyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 203676
• Molecular Formular: C31H33NO5
• Molecular Mass: 499.59742
• Monoisotopic Mass: 499.23587316
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1C[C@H]3[C@](CC1)(O)CCCC3)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C31H33NO5/c1-18-23-15-25-27(21-9-5-4-6-10-21)20(3)36-29(25)19(2)28(23)37-30(34)24(18)16-26(33)32-14-13-31(35)12-8-7-11-22(31)17-32/h4-6,9-10,15,22,35H,7-8,11-14,16-17H2,1-3H3/t22-,31-/m0/s1
• InChIKey: FPQJLBVHMGBSFN-UGDMGKLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-2,5,9-trimethyl-3-phenyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-2,5,9-trimethyl-3-phenylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164259586
• PubChem CID: 16400862

CALCULATED PROPERTIES

• Acid pKa: 14.281023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3436975
• LogD (pH = 7.4): 4.3436975
• Log P: 4.3436975
• Molar Refractivity: 142.3396 cm^3
• Polarizability: 57.03672 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds