C46H76O10 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_WC9
FormulaC46H76O10
IUPAC InChI Key
CLDABWNBQWFNDU-PSZYVZLWSA-N
IUPAC InChI
InChI=1S/C46H76O10/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(48)53-37-39(38-54-46(3)45(52)44(51)43(50)40(36-47)56-46)55-42(49)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,39-40,43-45,47,50-52H,4-5,10-11,16-17,22-38H2,1-3H3/b8-6-,9-7-,14-12-,15-13-,20-18-,21-19-/t39-,40+,43-,44-,45+,46+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@]1(C)O[C@@H](CO)[C@H]([C@H]([C@@H]1O)O)O
Number of atoms132
Net Charge0
Forcefieldmultiple
Molecule ID18585
Visibility Public
Molecule Tags

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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:23:07 (hh:mm:ss)

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