C72H144O12S12 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)T3U9
FormulaC72H144O12S12
IUPAC InChI Key
MVVLLZXNTOXLSW-YGDLHBMISA-N
IUPAC InChI
InChI=1S/C72H144O12S12/c73-61(50-86-38-26-14-2-1-13-25-37-85)62(74)51-87-39-27-15-3-4-16-28-40-88-52-63(75)64(76)53-89-41-29-17-5-6-18-30-42-90-54-65(77)66(78)55-91-43-31-19-7-8-20-32-44-92-56-67(79)68(80)57-93-45-33-21-9-10-22-34-46-94-58-69(81)70(82)59-95-47-35-23-11-12-24-36-48-96-60-71(83)72-49-84-72/h61-83,85H,1-60H2/t61-,62+,63-,64+,65-,66+,67-,68+,69-,70+,71-,72+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
SCCCCCCCCSC[C@@H]([C@@H](CSCCCCCCCCSC[C@@H]([C@@H](CSCCCCCCCCSC[C@@H]([C@@H](CSCCCCCCCCSC[C@@H]([C@@H](CSCCCCCCCCSC[C@@H]([C@@H](CSCCCCCCCCSC[C@@H]([C@@H]1OC1)O)O)O)O)O)O)O)O)O)O)O
Number of atoms240
Net Charge0
Forcefieldmultiple
Molecule ID569259
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 Time1:50:38 (hh:mm:ss)

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