5-{2-[(1R,4aS,8aS)-4a-hydroxy-1-phenyl-decahydroisoquinolin-2-yl]-2-oxoethoxy}-3-benzyl-4,7-dimethyl-2H-chromen-2-one

• ChemBase ID: 203847
• Molecular Formular: C35H37NO5
• Molecular Mass: 551.67198
• Monoisotopic Mass: 551.26717329
• SMILES: c1(c(c(=O)oc2c1c(OCC(=O)N1[C@H]([C@H]3[C@](CC1)(O)CCCC3)c1ccccc1)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: Cc1cc(OCC(=O)N2CC[C@@]3([C@H]([C@@H]2c2ccccc2)CCCC3)O)c2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C35H37NO5/c1-23-19-29(32-24(2)27(34(38)41-30(32)20-23)21-25-11-5-3-6-12-25)40-22-31(37)36-18-17-35(39)16-10-9-15-28(35)33(36)26-13-7-4-8-14-26/h3-8,11-14,19-20,28,33,39H,9-10,15-18,21-22H2,1-2H3/t28-,33-,35-/m0/s1
• InChIKey: GMHSOQKFMKPRQJ-KEMSXFRGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(1R,4aS,8aS)-4a-hydroxy-1-phenyl-decahydroisoquinolin-2-yl]-2-oxoethoxy}-3-benzyl-4,7-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 5-{2-[(1R,4aS,8aS)-4a-hydroxy-1-phenyl-octahydroisoquinolin-2-yl]-2-oxoethoxy}-3-benzyl-4,7-dimethylchromen-2-one

Database IDs

• PubChem SID: 164259757
• PubChem CID: 16400963

CALCULATED PROPERTIES

• Acid pKa: 14.445956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.8963857
• LogD (pH = 7.4): 5.896385
• Log P: 5.8963857
• Molar Refractivity: 158.4728 cm^3
• Polarizability: 61.637856 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds