C41H60O16 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)_W3U
FormulaC41H60O16
IUPAC InChI Key
VJXJJHCZXWGYKP-AOMIGEPXSA-N
IUPAC InChI
InChI=1S/C41H68O16/c1-11-34(9,26(42)43)19-36(13-3,28(46)47)21-38(15-5,30(50)51)23-40(17-7,32(54)55)25-41(18-8,33(56)57)24-39(16-6,31(52)53)22-37(14-4,29(48)49)20-35(10,12-2)27(44)45/h11-25H2,1-10H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/t34-,35+,36+,37-,38+,39-,40+,41-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(CC)C)CC)CC)C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(CC)C)CC)CC)CC
Number of atoms117
Net Charge-8
Forcefieldmultiple
Molecule ID18282
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 Time0:27:10 (hh:mm:ss)

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