7-{2-[(4aS,8aS)-4a-hydroxy-1-phenyl-decahydroisoquinolin-2-yl]-2-oxoethoxy}-4-propyl-2H-chromen-2-one

• ChemBase ID: 205673
• Molecular Formular: C29H33NO5
• Molecular Mass: 475.57602
• Monoisotopic Mass: 475.23587316
• SMILES: N1(C([C@H]2[C@](CC1)(O)CCCC2)c1ccccc1)C(=O)COc1cc2oc(=O)cc(c2cc1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1CC[C@@]2([C@H](C1c1ccccc1)CCCC2)O
• InChI: InChI=1S/C29H33NO5/c1-2-8-21-17-27(32)35-25-18-22(12-13-23(21)25)34-19-26(31)30-16-15-29(33)14-7-6-11-24(29)28(30)20-9-4-3-5-10-20/h3-5,9-10,12-13,17-18,24,28,33H,2,6-8,11,14-16,19H2,1H3/t24-,28?,29-/m0/s1
• InChIKey: VYBJTOSVDAFBJG-UJWXWANTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[(4aS,8aS)-4a-hydroxy-1-phenyl-decahydroisoquinolin-2-yl]-2-oxoethoxy}-4-propyl-2H-chromen-2-one
• IUPAC Traditional name: 7-{2-[(4aS,8aS)-4a-hydroxy-1-phenyl-octahydroisoquinolin-2-yl]-2-oxoethoxy}-4-propylchromen-2-one

Database IDs

• PubChem SID: 164261583
• PubChem CID: 16401426

CALCULATED PROPERTIES

• Acid pKa: 14.445965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.298178
• LogD (pH = 7.4): 4.298178
• Log P: 4.298178
• Molar Refractivity: 133.5805 cm^3
• Polarizability: 52.11651 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds