9-({1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 203348
• Molecular Formular: C31H34ClNO5
• Molecular Mass: 536.05836
• Monoisotopic Mass: 535.21255087
• SMILES: N1(C(=O)C(Oc2c3c4c(c(=O)oc3cc(c2)C)CCC4)C)[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)Cl
• Canonical SMILES: Cc1cc(OC(C(=O)N2CC[C@@]3([C@H]([C@@H]2c2ccc(cc2)Cl)CCCC3)O)C)c2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C31H34ClNO5/c1-18-16-25(27-22-6-5-7-23(22)30(35)38-26(27)17-18)37-19(2)29(34)33-15-14-31(36)13-4-3-8-24(31)28(33)20-9-11-21(32)12-10-20/h9-12,16-17,19,24,28,36H,3-8,13-15H2,1-2H3/t19?,24-,28-,31-/m0/s1
• InChIKey: DJKQPPZBBFTZPU-URFAUDLBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259258
• PubChem CID: 16400683

CALCULATED PROPERTIES

• Acid pKa: 14.448997
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.4716644
• LogD (pH = 7.4): 5.4716644
• Log P: 5.4716644
• Molar Refractivity: 145.8743 cm^3
• Polarizability: 56.869938 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