C30H24O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HTKE
FormulaC30H24O7
IUPAC InChI Key
CRFFDOCRZLJJLO-NGQVCNFZSA-N
IUPAC InChI
InChI=1S/C30H24O7/c1-13-8-18-24(16-4-3-5-19(31)25(16)29(36)26(18)20(32)9-13)17-7-6-14-10-15-11-30(2,37)12-21(33)22(15)28(35)23(14)27(17)34/h3-10,24,31-32,34-35,37H,11-12H2,1-2H3/t24-,30-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1cc(O)c2c(c1)[C@@H](c1c(C2=O)c(O)ccc1)c1ccc2c(c1O)c(O)c1c(c2)C[C@](CC1=O)(C)O
Number of atoms61
Net Charge0
Forcefieldmultiple
Molecule ID536829
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 Time0:03:04 (hh:mm:ss)

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