C45H36O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YWOU
FormulaC45H36O6
IUPAC InChI Key
AVMAIVPEJPKDFH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C45H36O6/c1-7-40-19-34-14-29-2-8-43-21-36(29)15-30-3-9-41(20-35(30)13-28(1)34)48-26-49-44-11-5-32-16-37-22-42(47-25-46-40)10-4-31(37)17-38-24-45(51-27-50-43)12-6-33(38)18-39(32)23-44/h1-12,19-24H,13-18,25-27H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1Oc2ccc3c(c2)Cc2ccc4cc2Cc2c(C3)cc(OCOc3ccc5Cc6cc(O1)ccc6Cc1cc(OCO4)ccc1Cc5c3)cc2
Number of atoms87
Net Charge0
Forcefieldmultiple
Molecule ID1156685
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 Time0:03:54 (hh:mm:ss)

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