C72H122O15S6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)X0U4
FormulaC72H122O15S6
IUPAC InChI Key
YBCZSQMOSBYHRJ-XLBMWISVSA-N
IUPAC InChI
InChI=1S/C72H122O15S6/c73-88(74,61-7-3-1-4-8-61)67-39-19-55(20-40-67)85-57-23-43-69(44-24-57)90(77,78)63-31-11-51(12-32-63)53-15-35-65(36-16-53)92(81,82)71-47-27-59(28-48-71)87-60-29-49-72(50-30-60)93(83,84)66-37-17-54(18-38-66)52-13-33-64(34-14-52)91(79,80)70-45-25-58(26-46-70)86-56-21-41-68(42-22-56)89(75,76)62-9-5-2-6-10-62/h51-72H,1-50H2/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,63+,64+,65+,66+,67-,68-,69-,70+,71+,72-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=S(=O)([C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@@H](CC1)S(=O)(=O)[C@@H]1CC[C@@H](CC1)O[C@@H]1CC[C@H](CC1)S(=O)(=O)C1CCCCC1)[C@@H]1CC[C@H](CC1)O[C@@H]1CC[C@@H](CC1)S(=O)(=O)[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@@H](CC1)S(=O)(=O)[C@@H]1CC[C@H](CC1)O[C@@H]1CC[C@H](CC1)S(=O)(=O)C1CCCCC1
Number of atoms215
Net Charge0
Forcefieldmultiple
Molecule ID342057
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 Time1:19:46 (hh:mm:ss)

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