C68H80O2S8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5RTY
FormulaC68H80O2S8
IUPAC InChI Key
AVMQXWGAKMWCNO-ITMZJIMRSA-N
IUPAC InChI
InChI=1S/C68H80O2S8/c1-9-17-22-41(13-5)36-45-27-29-50(73-45)57-47-33-35-72-65(47)58(51-30-28-46(74-51)37-42(14-6)23-18-10-2)48-40-54(77-66(48)57)49-31-32-53(75-49)68-62-61(67(78-68)52-26-21-34-71-52)63(69)59-55(38-43(15-7)24-19-11-3)76-56(60(59)64(62)70)39-44(16-8)25-20-12-4/h21,26-35,40-44H,9-20,22-25,36-39H2,1-8H3/t41-,42-,43-,44-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCC[C@@H](Cc1ccc(s1)c1c2cc(sc2c(c2c1scc2)c1ccc(s1)C[C@H](CCCC)CC)c1ccc(s1)c1sc(c2c1C(=O)c1c(C2=O)c(sc1C[C@H](CCCC)CC)C[C@H](CCCC)CC)c1cccs1)CC
Number of atoms158
Net Charge0
Forcefieldmultiple
Molecule ID336032
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 Time0:44:07 (hh:mm:ss)

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