1-{[1-(4a-hydroxy-1-phenyl-decahydroisoquinolin-2-yl)-1-oxopropan-2-yl]oxy}-3-methyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 209869
• Molecular Formular: C32H37NO5
• Molecular Mass: 515.63988
• Monoisotopic Mass: 515.26717329
• SMILES: N1(C(=O)C(Oc2c3c4c(c(=O)oc3cc(c2)C)CCCC4)C)C(C2C(CC1)(O)CCCC2)c1ccccc1
• Canonical SMILES: Cc1cc(OC(C(=O)N2CCC3(C(C2c2ccccc2)CCCC3)O)C)c2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C32H37NO5/c1-20-18-26(28-23-12-6-7-13-24(23)31(35)38-27(28)19-20)37-21(2)30(34)33-17-16-32(36)15-9-8-14-25(32)29(33)22-10-4-3-5-11-22/h3-5,10-11,18-19,21,25,29,36H,6-9,12-17H2,1-2H3
• InChIKey: MXJCHXNNLAHDRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(4a-hydroxy-1-phenyl-decahydroisoquinolin-2-yl)-1-oxopropan-2-yl]oxy}-3-methyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 1-{[1-(4a-hydroxy-1-phenyl-octahydroisoquinolin-2-yl)-1-oxopropan-2-yl]oxy}-3-methyl-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164265779
• PubChem CID: 4835939

CALCULATED PROPERTIES

• Acid pKa: 14.448997
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.3121886
• LogD (pH = 7.4): 5.3121886
• Log P: 5.3121886
• Molar Refractivity: 145.6705 cm^3
• Polarizability: 56.836937 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