C56H81O22 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_UE3
FormulaC56H81O22
IUPAC InChI Key
CVSZSAVWRGJDJQ-JUTTUACLSA-N
IUPAC InChI
InChI=1S/C56H92O22/c1-14-46(12,35(57)58)25-48(16-3,37(61)62)27-50(18-5,39(65)66)29-52(20-7,41(69)70)31-54(22-9,43(73)74)33-56(24-11,45(77)78)34-55(23-10,44(75)76)32-53(21-8,42(71)72)30-51(19-6,40(67)68)28-49(17-4,38(63)64)26-47(13,15-2)36(59)60/h14-34H2,1-13H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)/t46-,47+,48-,49+,50+,51-,52-,53+,54+,55-,56-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@@](C(=O)O)(CC)C)CC)CC)CC)CC)C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(CC)C)CC)CC)CC)CC
Number of atoms159
Net Charge-11
Forcefieldmultiple
Molecule ID16059
Visibility Public
Molecule Tags

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NMR Parameters

1H NMR Spectrum

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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 Time0:31:11 (hh:mm:ss)

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