C37H49O18 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)_UHW
FormulaC37H49O18
IUPAC InChI Key
OCOGGZRUSHUSFI-KPQITCEMSA-N
IUPAC InChI
InChI=1S/C37H58O18/c1-29(2,20(38)39)12-31(5,22(42)43)14-33(7,24(46)47)16-35(9,26(50)51)18-37(11,28(54)55)19-36(10,27(52)53)17-34(8,25(48)49)15-32(6,23(44)45)13-30(3,4)21(40)41/h12-19H2,1-11H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)/t31-,32+,33+,34-,35-,36+,37+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@@](C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(CC(C(=O)O)(C)C)C)C)C)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(CC(C(=O)O)(C)C)C)C)C)C
Number of atoms104
Net Charge-9
Forcefieldmultiple
Molecule ID16196
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 Time0:23:11 (hh:mm:ss)

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