C40H77NO14 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4M1B
FormulaC40H77NO14
IUPAC InChI Key
GFUFUPATMKAPLT-PSSHGFBDSA-N
IUPAC InChI
InChI=1S/C40H77NO14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(45)41-28(24-42)29(44)26-52-27-31-33(46)34(47)37(50)40(54-31)55-38-30(25-43)53-39(51)36(49)35(38)48/h28-31,33-40,42-44,46-51H,2-27H2,1H3,(H,41,45)/t28-,29+,30-,31+,33-,34-,35+,36+,37+,38+,39-,40-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](COC[C@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O)O)CO
Number of atoms132
Net Charge0
Forcefieldmultiple
Molecule ID1820084
Visibility Public
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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 Time0:03:03 (hh:mm:ss)

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