C60H120O18S12 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)EWQA
FormulaC60H120O18S12
IUPAC InChI Key
QJMMAIJJKAFBKS-YSRKVHSPSA-N
IUPAC InChI
InChI=1S/C60H120O18S12/c1-37(79)38(2)80-26-49(61)13-72-14-50(62)27-81-39(3)40(4)82-28-51(63)15-73-16-52(64)29-83-41(5)42(6)84-30-53(65)17-74-18-54(66)31-85-43(7)44(8)86-32-55(67)19-75-20-56(68)33-87-45(9)46(10)88-34-57(69)21-76-22-58(70)35-89-47(11)48(12)90-36-59(71)23-77-24-60-25-78-60/h37-71,79H,13-36H2,1-12H3/t37-,38+,39+,40-,41-,42+,43+,44-,45-,46+,47+,48-,49-,50-,51+,52+,53-,54-,55+,56+,57-,58-,59-,60+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H](CS[C@H]([C@H](SC[C@H](COC[C@@H](CS[C@@H]([C@@H](SC[C@@H](COC[C@H](CS[C@H]([C@H](SC[C@@H](COC[C@H]1CO1)O)C)C)O)O)C)C)O)O)C)C)COC[C@H](CS[C@H]([C@H](SC[C@H](COC[C@@H](CS[C@@H]([C@@H](SC[C@@H](COC[C@H](CS[C@H]([C@H](S)C)C)O)O)C)C)O)O)C)C)O
Number of atoms210
Net Charge0
Forcefieldmultiple
Molecule ID568935
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:33:11 (hh:mm:ss)

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