C68H124O12 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YB51
FormulaC68H124O12
IUPAC InChI Key
QXIYKZGWDYDOFI-ODOCMKQTSA-N
IUPAC InChI
InChI=1S/C68H124O12/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-64(70)76-55-54-73-60-62(74-53-52-69)68-67(79-59-58-78-66(72)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)63(61-80-68)75-56-57-77-65(71)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,62-63,67-69H,4-24,31-61H2,1-3H3/b28-25+,29-26-,30-27+/t62-,63+,67-,68+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCC/C=C/CCCCCCCC(=O)OCCO[C@@H]1[C@@H](OCCOC(=O)CCCCCCC/C=C\CCCCCCCC)CO[C@H]1[C@@H](COCCOC(=O)CCCCCCC/C=C/CCCCCCCC)OCCO
Number of atoms204
Net Charge0
Forcefieldmultiple
Molecule ID300987
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 Time1:08:10 (hh:mm:ss)

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