C51H55NOS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0QNP
FormulaC51H55NOS
IUPAC InChI Key
AFVKDPYQLYKRKS-JIVKFWDSSA-N
IUPAC InChI
InChI=1S/C51H56NOS/c1-4-7-10-14-29-16-18-33-37-26-40(53)38-27-52-39-19-17-31-24-36-30(15-11-9-13-21-54-20-12-8-5-2)23-34-28(6-3)22-32-25-35(29)43(33)49-42(32)44(34)45(36)50-41(31)48(39)47(38)46(37)51(49)50/h16-19,24,26-28,30,32,34,44,53H,4-15,20-23,25H2,1-3H3/t28-,30+,32-,34+,44?/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCSCCCCC[C@@H]1C[C@@H]2[C@@H](CC)C[C@@H]3C4=c5c6c7c(c1cc1ccc8=[N]=Cc9c(c8c71)c6c(c1c5c(C3)c(CCCCC)cc1)cc9O)[C@H]24
Number of atoms109
Net Charge0
Forcefieldmultiple
Molecule ID346100
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time0:10:33 (hh:mm:ss)

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