3-({1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxobutan-2-yl}oxy)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 206959
• Molecular Formular: C32H36ClNO5
• Molecular Mass: 550.08494
• Monoisotopic Mass: 549.22820094
• SMILES: N1(C(=O)C(Oc2cc3oc(=O)c4c(c3cc2)CCCC4)CC)[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)Cl
• Canonical SMILES: CCC(C(=O)N1CC[C@@]2([C@H]([C@@H]1c1ccc(cc1)Cl)CCCC2)O)Oc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C32H36ClNO5/c1-2-27(38-22-14-15-24-23-7-3-4-8-25(23)31(36)39-28(24)19-22)30(35)34-18-17-32(37)16-6-5-9-26(32)29(34)20-10-12-21(33)13-11-20/h10-15,19,26-27,29,37H,2-9,16-18H2,1H3/t26-,27?,29-,32-/m0/s1
• InChIKey: MLQDZVFHGSAEKR-LXUSYHDZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262869
• PubChem CID: 16401735

CALCULATED PROPERTIES

• Acid pKa: 14.447825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.925334
• LogD (pH = 7.4): 5.925334
• Log P: 5.925334
• Molar Refractivity: 149.9581 cm^3
• Polarizability: 58.78249 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds