C26H30O16 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HMIQ
FormulaC26H30O16
IUPAC InChI Key
SQWYWERWPNLXPC-NYAKCOCZSA-N
IUPAC InChI
InChI=1S/C26H38O16/c1-3-12(20(29)30)5-14(22(33)34)7-16(24(37)38)9-18(26(41)42)10-17(25(39)40)8-15(23(35)36)6-13(21(31)32)4-11(2)19(27)28/h11-18H,3-10H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)/t11-,12+,13-,14+,15-,16+,17-,18+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
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[C@H](C(=O)O)C
Number of atoms72
Net Charge-8
Forcefieldmultiple
Molecule ID226134
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 Time0:10:31 (hh:mm:ss)

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