C36H36O24 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)_VSJ
FormulaC36H36O24
IUPAC InChI Key
PJWOMNABQLMQOS-NDAUWKBESA-N
IUPAC InChI
InChI=1S/C36H48O24/c1-14(26(39)40)4-16(28(43)44)6-18(30(47)48)8-20(32(51)52)10-22(34(55)56)12-24(36(59)60)13-23(35(57)58)11-21(33(53)54)9-19(31(49)50)7-17(29(45)46)5-15(27(41)42)2-3-25(37)38/h15-24H,1-13H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/t15-,16-,17+,18-,19-,20-,21-,22+,23-,24+/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[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)CC(=C)C(=O)O
Number of atoms96
Net Charge-12
Forcefieldmultiple
Molecule ID17875
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 Time0:24:18 (hh:mm:ss)

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