C48H34O18S9 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UJ2D
FormulaC48H34O18S9
IUPAC InChI Key
AQANSJYAVJBTFI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C48H34O18S9/c49-67(50)33-1-5-35(6-2-33)69(53,54)37-9-13-39(14-10-37)71(57,58)41-17-21-43(22-18-41)73(61,62)45-25-29-47(30-26-45)75(65,66)48-31-27-46(28-32-48)74(63,64)44-23-19-42(20-24-44)72(59,60)40-15-11-38(12-16-40)70(55,56)36-7-3-34(4-8-36)68(51)52/h1-32,67-68H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=S(=O)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)S(=O)=O
Number of atoms109
Net Charge0
Forcefieldmultiple
Molecule ID719491
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 Time0:36:00 (hh:mm:ss)

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