1-{2-[(2R)-2-Hydroxy-3-(4-hydroxy-4-phenyl-1-piperidinyl)propoxy]phenyl-3-phenyl-1-propanone | C29H33NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6JLU
FormulaC29H33NO4
IUPAC InChI Key
YQLGIKXRTZJNLK-RUZDIDTESA-N
IUPAC InChI
InChI=1S/C29H33NO4/c31-25(21-30-19-17-29(33,18-20-30)24-11-5-2-6-12-24)22-34-28-14-8-7-13-26(28)27(32)16-15-23-9-3-1-4-10-23/h1-14,25,31,33H,15-22H2/t25-/m1/s1
IUPAC Name
Common Name1-{2-[(2R)-2-Hydroxy-3-(4-hydroxy-4-phenyl-1-piperidinyl)propoxy]phenyl-3-phenyl-1-propanone
Canonical SMILES (Daylight)
O[C@H](CN1CC[C@](CC1)(O)c1ccccc1)COc1ccccc1C(=O)CCc1ccccc1
Number of atoms67
Net Charge0
Forcefieldmultiple
Molecule ID24077
ChemSpider ID30843515
ChEMBL ID 2449354
Visibility Public
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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time0:06:14 (hh:mm:ss)

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