C33H59NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2Y1O
FormulaC33H59NO3
IUPAC InChI Key
CRUBHLANILCLNZ-HKBQPEDESA-N
IUPAC InChI
InChI=1S/C33H59NO3/c1-6-8-10-12-14-16-18-20-26-34-31(28-29-22-24-30(25-23-29)37-33(3,4)5)32(35)36-27-21-19-17-15-13-11-9-7-2/h22-25,31,34H,6-21,26-28H2,1-5H3/t31-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCN[C@H](C(=O)OCCCCCCCCCC)Cc1ccc(cc1)OC(C)(C)C
Number of atoms96
Net Charge0
Forcefieldmultiple
Molecule ID1273258
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:08:21 (hh:mm:ss)

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