C65H135N3O25 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_OTY
FormulaC65H135N3O25
IUPAC InChI Key
CBMSHQYHQRELGY-BZWKURFRSA-N
IUPAC InChI
InChI=1S/C65H135N3O25/c1-11-65(54-90-47-59(9)92-44-56(6)66-40-61(69)49-85-36-32-81-28-24-77-20-16-73-12-2,55-91-48-60(10)93-45-57(7)67-41-62(70)50-86-37-33-82-29-25-78-21-17-74-13-3)53-89-46-58(8)68(42-63(71)51-87-38-34-83-30-26-79-22-18-75-14-4)43-64(72)52-88-39-35-84-31-27-80-23-19-76-15-5/h56-64,66-67,69-72H,11-55H2,1-10H3/t56-,57+,58-,59+,60-,61+,62-,63-,64+,65-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOCCOCCOCCOC[C@H](CN([C@@H](COC[C@@](COC[C@H](OC[C@@H](NC[C@H](COCCOCCOCCOCC)O)C)C)(COC[C@@H](OC[C@H](NC[C@@H](COCCOCCOCCOCC)O)C)C)CC)C)C[C@H](COCCOCCOCCOCC)O)O
Number of atoms228
Net Charge0
Forcefieldmultiple
Molecule ID8854
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 Time4:34:01 (hh:mm:ss)

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