C30H26O6S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y1V7
FormulaC30H26O6S2
IUPAC InChI Key
AJIYTTCYQPZNJR-XMMPIXPASA-N
IUPAC InChI
InChI=1S/C30H26O6S2/c1-16-4-9-19(10-5-16)37-29-26(33)25-22(32)15-24(18-8-13-23(35-3)21(31)14-18)36-28(25)30(27(29)34)38-20-11-6-17(2)7-12-20/h4-14,24,31,33-34H,15H2,1-3H3/t24-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1O)[C@H]1CC(=O)c2c(O1)c(Sc1ccc(cc1)C)c(c(c2O)Sc1ccc(cc1)C)O
Number of atoms64
Net Charge0
Forcefieldmultiple
Molecule ID2051460
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:00:40 (hh:mm:ss)

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