C52H86O20 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)I7SI
FormulaC52H86O20
IUPAC InChI Key
RKSUVYXHQJMPCU-HQDRKJCRSA-N
IUPAC InChI
InChI=1S/C52H86O20/c1-23-44(4,34(54)64-14)25-46(6,36(56)66-16)27-48(8,38(58)68-18)29-50(10,40(60)70-20)31-52(12,42(62)72-22)32-51(11,41(61)71-21)30-49(9,39(59)69-19)28-47(7,37(57)67-17)26-45(5,35(55)65-15)24-43(2,3)33(53)63-13/h23-32H2,1-22H3/t44-,45+,46-,47+,48-,49+,50-,51+,52-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)[C@](C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(CC(C(=O)OC)(C)C)C)C)C)(C[C@@](C(=O)OC)(C[C@@](C(=O)OC)(C[C@@](C(=O)OC)(C[C@@](C(=O)OC)(C[C@@](C(=O)OC)(CC)C)C)C)C)C)C
Number of atoms158
Net Charge0
Forcefieldmultiple
Molecule ID701576
Visibility Public
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1H NMR Spectrum

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Processing Information

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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 Time0:22:04 (hh:mm:ss)

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