C45H80O20 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)E5J0
FormulaC45H80O20
IUPAC InChI Key
FBCMZJMCMHVMIH-LFRPXJKYSA-N
IUPAC InChI
InChI=1S/C45H80O20/c1-34(35(47)53-7)29-42(3,37(49)55-9)31-44(5,39(51)57-11)33-45(6,40(52)58-12)32-43(4,38(50)56-10)30-41(2,36(48)54-8)13-15-59-17-19-61-21-23-63-25-27-65-28-26-64-24-22-62-20-18-60-16-14-46/h34,46H,13-33H2,1-12H3/t34-,41-,42-,43-,44+,45+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOCCOCCOCCOCCOCCOCCOCC[C@](C(=O)OC)(C[C@@](C)(C[C@](C[C@@](C)(C[C@](C[C@@H](C(=O)OC)C)(C(=O)OC)C)C(=O)OC)(C(=O)OC)C)C(=O)OC)C
Number of atoms145
Net Charge0
Forcefieldmultiple
Molecule ID330929
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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 Time0:06:10 (hh:mm:ss)

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