C48H60O16S4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZEOY
FormulaC48H60O16S4
IUPAC InChI Key
DGBHOKJPEHCXEQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C48H72O16S4/c1-5-9-13-17-61-45-33-21-35-27-42(66(52,53)54)29-37(46(35)62-18-14-10-6-2)23-39-31-44(68(58,59)60)32-40(48(39)64-20-16-12-8-4)24-38-30-43(67(55,56)57)28-36(47(38)63-19-15-11-7-3)22-34(45)26-41(25-33)65(49,50)51/h25-32,49-60H,5-24H2,1-4H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCOc1c2Cc3cc(cc(c3OCCCCC)Cc3cc(cc(Cc4c(c(Cc1cc(c2)S(O)(O)O)cc(c4)S(O)(O)O)OCCCCC)c3OCCCCC)S(O)(O)O)S(O)(O)O
Number of atoms128
Net Charge-4
Forcefieldmultiple
Molecule ID610561
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 Time0:07:08 (hh:mm:ss)

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