C45H59O22 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_UI5
FormulaC45H59O22
IUPAC InChI Key
WBDAQXNBDLWLDS-BJQBAMCKSA-N
IUPAC InChI
InChI=1S/C45H70O22/c1-35(2,24(46)47)14-37(5,26(50)51)16-39(7,28(54)55)18-41(9,30(58)59)20-43(11,32(62)63)22-45(13,34(66)67)23-44(12,33(64)65)21-42(10,31(60)61)19-40(8,29(56)57)17-38(6,27(52)53)15-36(3,4)25(48)49/h14-23H2,1-13H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)/t37-,38+,39+,40-,41-,42+,43+,44-,45-
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)(C[C@@](C(=O)O)(CC(C(=O)O)(C)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 atoms126
Net Charge-11
Forcefieldmultiple
Molecule ID16205
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 Time0:30:11 (hh:mm:ss)

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