C36H58O12 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)GUGT
FormulaC36H58O12
IUPAC InChI Key
HOVVLEZUSNEQKO-WYKQKOHHSA-N
IUPAC InChI
InChI=1S/C36H58O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h14,18-19,22-23,26-27,29-34,39-42H,10-13,15-17H2,1-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33+,34-,36+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC[C@H]1CC[C@@H]2C1=C[C@@]1(C)[C@@H](O)CC(=C1[C@H]([C@@H]([C@@H]2C)O)O[C@H]1O[C@H](COC(CC)(C)C)[C@H]([C@@H]([C@H]1O)OC(=O)C)O)[C@@H](COC(=O)C)C
Number of atoms106
Net Charge0
Forcefieldmultiple
Molecule ID342197
Visibility Public
Molecule Tags

Format

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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 Time0:06:03 (hh:mm:ss)

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