C45H74O10 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WR01
FormulaC45H74O10
IUPAC InChI Key
QUZHZFAQJATMCA-PTLMDVIMSA-N
IUPAC InChI
InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6+,13-11+,14-12-,19-17-,20-18-/t38-,39-,42-,43-,44+,45-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC/C=CC/C=C/C/C=CCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=CC/C=CC/C=C/CC)CO[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
Number of atoms129
Net Charge0
Forcefieldmultiple
Molecule ID19467
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 Time0:54:55 (hh:mm:ss)

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