C72H108N2O4S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DKWN
FormulaC72H108N2O4S3
IUPAC InChI Key
ZPCWURPRENNMOJ-ADAUYLGSSA-N
IUPAC InChI
InChI=1S/C72H108N2O4S3/c1-5-9-13-17-21-23-27-32-39-53(37-30-25-19-15-11-7-3)51-73-70(76)59-50-57(62-45-47-64(81-62)63-46-44-60(80-63)55-41-34-29-35-42-55)68-66-58(49-56(61-43-36-48-79-61)67(65(59)66)71(73)77)69(75)74(72(68)78)52-54(38-31-26-20-16-12-8-4)40-33-28-24-22-18-14-10-6-2/h29,34-35,41-42,49-50,53-54,60-64H,5-28,30-33,36-40,43-48,51-52H2,1-4H3/t53-,54-,60+,61+,62-,63+,64-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCC[C@H](Cn1c(=O)c2cc([C@H]3CC[C@@H](S3)[C@@H]3CC[C@H](S3)c3ccccc3)c3c4c2c(c1=O)c(cc4c(=O)n(c3=O)C[C@@H](CCCCCCCCCC)CCCCCCCC)[C@@H]1CCCS1)CCCCCCCC
Number of atoms189
Net Charge0
Forcefieldmultiple
Molecule ID613316
Visibility Public
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Format

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:31:04 (hh:mm:ss)

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