C24H34O16 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YU05
FormulaC24H34O16
IUPAC InChI Key
RLFOKGMTXGHENX-IZNMMPHHSA-N
IUPAC InChI
InChI=1S/C24H34O16/c1-10(18(27)28)4-12(20(31)32)6-14(22(35)36)8-16(24(39)40)9-15(23(37)38)7-13(21(33)34)5-11(19(29)30)2-3-17(25)26/h10-16H,2-9H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)/t10-,11+,12-,13+,14-,15+,16-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CC[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C
Number of atoms74
Net Charge0
Forcefieldmultiple
Molecule ID366318
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 Time0:08:14 (hh:mm:ss)

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