C46H85N3O12 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GNDH
FormulaC46H85N3O12
IUPAC InChI Key
YQMUZQUKEFPTGI-QYKCCJMPSA-N
IUPAC InChI
InChI=1S/C46H85N3O12/c1-11-14-33-20-26(2)19-27(3)21-39(58-9)42-40(59-10)23-29(5)46(56,61-42)43(53)44(54)49-18-13-12-15-35(49)45(55)60-41(30(6)37(52)25-34(33)48-47-31(7)50)28(4)22-32-16-17-36(51)38(24-32)57-8/h26-30,32-43,45,48,51-53,55-56H,11-25H2,1-10H3,(H,47,50)/t26-,27-,28-,29+,30-,32-,33+,34+,35-,36+,37-,38+,39+,40+,41+,42-,43-,45+,46+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[C@@H]1C[C@@H](C)C[C@H](C)C[C@@H](OC)[C@@H]2O[C@](O)([C@@H](C[C@H]2OC)C)[C@H](C(=O)N2[C@H]([C@@H](O[C@@H]([C@H]([C@H](C[C@H]1NNC(=O)C)O)C)[C@H](C[C@@H]1CC[C@H]([C@@H](C1)OC)O)C)O)CCCC2)O
Number of atoms146
Net Charge0
Forcefieldmultiple
Molecule ID358369
Visibility Public
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Format

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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 Time0:16:10 (hh:mm:ss)

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