C33H44O16 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)_W3P
FormulaC33H44O16
IUPAC InChI Key
VZZLSCRVBXFGPH-JEXIHCBFSA-N
IUPAC InChI
InChI=1S/C33H52O16/c1-26(2,18(34)35)11-28(5,20(38)39)13-30(7,22(42)43)15-32(9,24(46)47)17-33(10,25(48)49)16-31(8,23(44)45)14-29(6,21(40)41)12-27(3,4)19(36)37/h11-17H2,1-10H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)/t28-,29+,30-,31+,32-,33+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@](C[C@](C(=O)O)(C[C@](C(=O)O)(CC(C(=O)O)(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 atoms93
Net Charge-8
Forcefieldmultiple
Molecule ID18277
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 Time0:22:18 (hh:mm:ss)

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