C49H93N7O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6QQA
FormulaC49H93N7O7
IUPAC InChI Key
UAUPUWNKZWZOET-ZOHDBRFZSA-N
IUPAC InChI
InChI=1S/C49H93N7O7/c1-37(18-6-12-26-44(51)58)32-39(21-8-14-28-46(53)60)34-41(23-10-16-30-48(55)62)36-42(24-11-17-31-49(56)63)35-40(22-9-15-29-47(54)61)33-38(20-7-13-27-45(52)59)19-4-2-3-5-25-43(50)57/h37-42H,2-36H2,1H3,(H2,50,57)(H2,51,58)(H2,52,59)(H2,53,60)(H2,54,61)(H2,55,62)(H2,56,63)/t37-,38+,39+,40+,41-,42-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](C[C@@H](C[C@H](C[C@@H](C[C@H](C[C@H](CCCCC(=O)N)CCCCCCC(=O)N)CCCCC(=O)N)CCCCC(=O)N)CCCCC(=O)N)CCCCC(=O)N)CCCCC(=O)N
Number of atoms156
Net Charge0
Forcefieldmultiple
Molecule ID1755147
Visibility Public
Molecule Tags

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NMR Parameters

1H NMR Spectrum

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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 Time0:20:01 (hh:mm:ss)

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