C38H68O18 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZS9K
FormulaC38H68O18
IUPAC InChI Key
VVOPZGBZJLJIRS-XWTVRQILSA-N
IUPAC InChI
InChI=1S/C38H68O18/c1-34(2,29(39)40)25-36(5,31(43)44)27-37(6,32(45)46)28-38(7,26-35(3,4)30(41)42)33(47)56-24-23-55-22-21-54-20-19-53-18-17-52-16-15-51-14-13-50-12-11-49-10-9-48-8/h9-28H2,1-8H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46)/t36-,37+,38+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCCOCCOCCOCCOCCOCCOCCOCCOC(=O)[C@](C[C@@](C(=O)O)(C[C@](C(=O)O)(CC(C(=O)O)(C)C)C)C)(CC(C(=O)O)(C)C)C
Number of atoms124
Net Charge0
Forcefieldmultiple
Molecule ID458692
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time0:05:07 (hh:mm:ss)

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