C51H74O20 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)_UE0
FormulaC51H74O20
IUPAC InChI Key
VTWSYLABMNYECL-ATEKGGOJSA-N
IUPAC InChI
InChI=1S/C51H84O20/c1-13-42(11,32(52)53)23-44(15-3,34(56)57)25-46(17-5,36(60)61)27-48(19-7,38(64)65)29-50(21-9,40(68)69)31-51(22-10,41(70)71)30-49(20-8,39(66)67)28-47(18-6,37(62)63)26-45(16-4,35(58)59)24-43(12,14-2)33(54)55/h13-31H2,1-12H3,(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)/t42-,43-,44-,45-,46+,47+,48-,49-,50+,51+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(CC)C)CC)CC)CC)C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(CC)C)CC)CC)CC)CC
Number of atoms145
Net Charge-10
Forcefieldmultiple
Molecule ID16056
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 Time0:32:12 (hh:mm:ss)

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