C41H75N5O14 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)A6RL
FormulaC41H75N5O14
IUPAC InChI Key
QDUKXQMKBZEBHC-SZAHLOSFSA-N
IUPAC InChI
InChI=1S/C41H75N5O14/c42-33(40(53)54)17-15-16-22-43-37(49)31-59-29-28-58-26-24-45-38(50)32-60-30-27-57-25-23-44-35(47)21-20-34(41(55)56)46-36(48)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-39(51)52/h33-34H,1-32,42H2,(H,43,49)(H,44,47)(H,45,50)(H,46,48)(H,51,52)(H,53,54)(H,55,56)/t33-,34+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(CC[C@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@@H](C(=O)O)N
Number of atoms135
Net Charge0
Forcefieldmultiple
Molecule ID2051316
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:15:23 (hh:mm:ss)

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