C20H34O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)E429
FormulaC20H34O7
IUPAC InChI Key
ROIUQOHGZBPLDN-XKNARYHESA-N
IUPAC InChI
InChI=1S/C20H34O7/c1-5-17(2)8-20(27)7-10(22)14-18(3,9-21)11(23)6-12(24)19(14,4)15(20)13(25)16(17)26/h5,10-16,21-27H,1,6-9H2,2-4H3/t10-,11-,12-,13+,14+,15-,16-,17-,18+,19+,20-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=C[C@]1(C)C[C@]2(O)C[C@@H](O)[C@@H]3[C@]([C@H]2[C@@H]([C@H]1O)O)(C)[C@H](O)C[C@H]([C@]3(C)CO)O
Number of atoms61
Net Charge0
Forcefieldmultiple
Molecule ID1805168
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 Time0:04:17 (hh:mm:ss)

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