C26H44O12 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)G3ZS
FormulaC26H44O12
IUPAC InChI Key
CDSUAYYXTDCJSC-SDVSZQHRSA-N
IUPAC InChI
InChI=1S/C26H44O12/c1-5-23(2)9-26(36)7-11(29)19-24(3,10-28)13(30)6-14(31)25(19,4)20(26)18(35)21(23)38-22-17(34)16(33)15(32)12(8-27)37-22/h5,11-22,27-36H,1,6-10H2,2-4H3/t11-,12-,13-,14-,15-,16+,17-,18+,19+,20-,21-,22-,23-,24+,25+,26-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H]3[C@@](C[C@@]2(C)C=C)(O)C[C@H]([C@@H]2[C@]3(C)[C@H](O)C[C@H]([C@]2(C)CO)O)O)[C@@H]([C@H]([C@@H]1O)O)O
Number of atoms82
Net Charge0
Forcefieldmultiple
Molecule ID1805180
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time0:04:59 (hh:mm:ss)

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