C53H34OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JHEV
FormulaC53H34OS
IUPAC InChI Key
NDDRQCNDSUOSGA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C53H36OS/c1-3-5-6-7-10-24-18-34-35(54)21-27-17-28-22-36-46-50-41(28)47-40(27)45(34)42-29(24)16-15-26-20-32-30(9-4-2)33-19-25-14-13-23-11-8-12-31-37(23)38(25)49(52(46)53(31)55-36)44(33)51(50)43(32)48(47)39(26)42/h8,11-22,45,48,54H,3-7,9-10H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCC1=c2ccc3=Cc4c5[C@H]6c3c2[C@H]2C(=C1)C(=Cc1c2c6c2c(c1)cc1c3c2c5c2c(c4CCC)cc4c5c2c3c(s1)c1c5c(cc4)ccc1)O
Number of atoms89
Net Charge0
Forcefieldmultiple
Molecule ID366304
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 Time0:08:39 (hh:mm:ss)

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