C41H54O20 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_UI3
FormulaC41H54O20
IUPAC InChI Key
DIKGIPRKPYHEAF-ABUKDEJHSA-N
IUPAC InChI
InChI=1S/C41H64O20/c1-32(2,22(42)43)13-34(5,24(46)47)15-36(7,26(50)51)17-38(9,28(54)55)19-40(11,30(58)59)21-41(12,31(60)61)20-39(10,29(56)57)18-37(8,27(52)53)16-35(6,25(48)49)14-33(3,4)23(44)45/h13-21H2,1-12H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t34-,35-,36+,37+,38-,39-,40+,41+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@@](C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(CC(C(=O)O)(C)C)C)C)C)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(CC(C(=O)O)(C)C)C)C)C)C)C
Number of atoms115
Net Charge-10
Forcefieldmultiple
Molecule ID16203
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:16:10 (hh:mm:ss)

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