C60H64O20 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BHMI
FormulaC60H64O20
IUPAC InChI Key
OMMMMALCXXJKQE-MKGXWKPOSA-N
IUPAC InChI
InChI=1S/C60H64O20/c61-31-1-2-32-72-53(64)44-15-17-45(18-16-44)54(65)75-35-5-6-36-76-57(68)48-23-25-49(26-24-48)58(69)79-39-9-10-40-80-60(71)51-29-27-50(28-30-51)59(70)78-38-8-7-37-77-56(67)47-21-19-46(20-22-47)55(66)74-34-4-3-33-73-52(63)43-13-11-42(41-62)12-14-43/h11-30,41,43,61-62H,1-10,31-40H2/b42-41-/t43-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCCCOC(=O)c1ccc(cc1)C(=O)OCCCCOC(=O)c1ccc(cc1)C(=O)OCCCCOC(=O)c1ccc(cc1)C(=O)OCCCCOC(=O)c1ccc(cc1)C(=O)OCCCCOC(=O)[C@@H]1C=C/C(=C\O)/C=C1
Number of atoms144
Net Charge0
Forcefieldmultiple
Molecule ID2016752
Visibility Public
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1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:12:57 (hh:mm:ss)

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