9-{[1-(4a-hydroxy-1-phenyl-decahydroisoquinolin-2-yl)-1-oxopropan-2-yl]oxy}-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 210383
• Molecular Formular: C31H35NO5
• Molecular Mass: 501.6133
• Monoisotopic Mass: 501.25152323
• SMILES: N1(C(=O)C(Oc2c3c4c(c(=O)oc3cc(c2)C)CCC4)C)C(C2C(CC1)(O)CCCC2)c1ccccc1
• Canonical SMILES: Cc1cc(OC(C(=O)N2CCC3(C(C2c2ccccc2)CCCC3)O)C)c2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C31H35NO5/c1-19-17-25(27-22-11-8-12-23(22)30(34)37-26(27)18-19)36-20(2)29(33)32-16-15-31(35)14-7-6-13-24(31)28(32)21-9-4-3-5-10-21/h3-5,9-10,17-18,20,24,28,35H,6-8,11-16H2,1-2H3
• InChIKey: BWQNNIAILQPYSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[1-(4a-hydroxy-1-phenyl-decahydroisoquinolin-2-yl)-1-oxopropan-2-yl]oxy}-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 9-{[1-(4a-hydroxy-1-phenyl-octahydroisoquinolin-2-yl)-1-oxopropan-2-yl]oxy}-7-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164266293
• PubChem CID: 4836599

CALCULATED PROPERTIES

• Acid pKa: 14.448997
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.86762
• LogD (pH = 7.4): 4.86762
• Log P: 4.86762
• Molar Refractivity: 141.0695 cm^3
• Polarizability: 54.99577 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds