2-[(beta-L-Glucopyranosyloxy)methyl]-2-hexyloctylbeta-L-glucopyranoside | C27H52O12 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typelipid
Residue Name (RNME)2F2A
FormulaC27H52O12
IUPAC InChI Key
TYXCLOLHZMMLEK-RNDJEAJNSA-N
IUPAC InChI
InChI=1S/C27H52O12/c1-3-5-7-9-11-27(12-10-8-6-4-2,15-36-25-23(34)21(32)19(30)17(13-28)38-25)16-37-26-24(35)22(33)20(31)18(14-29)39-26/h17-26,28-35H,3-16H2,1-2H3/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m0/s1
IUPAC Name
Common Name2-[(beta-L-Glucopyranosyloxy)methyl]-2-hexyloctylbeta-L-glucopyranoside
Canonical SMILES (Daylight)
CCCCCCC(CO[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)(CO[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)CCCCCC
Number of atoms91
Net Charge0
Forcefieldmultiple
Molecule ID223816
ChemSpider ID59053405
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 1000 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 Time0:03:44 (hh:mm:ss)

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