C40H54O12S8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3KA7
FormulaC40H54O12S8
IUPAC InChI Key
SKENCUWPXAUXIQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C40H66O12S8/c41-57(42,43)23-13-5-1-9-17-31-27-35(54-30-31)39-33(19-11-3-7-15-25-59(47,48)49)29-37(56-39)40-34(20-12-4-8-16-26-60(50,51)52)28-36(55-40)38-32(21-22-53-38)18-10-2-6-14-24-58(44,45)46/h21-22,27-30,41-52H,1-20,23-26H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OS(CCCCCCc1cc(sc1c1cc(c(s1)c1scc(c1)CCCCCCS(O)(O)O)CCCCCCS(O)(O)O)c1sccc1CCCCCCS(O)(O)O)(O)O
Number of atoms114
Net Charge-4
Forcefieldmultiple
Molecule ID362021
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 Time0:12:10 (hh:mm:ss)

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