(3R)-3-({(3R)-3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]tetradecanoyloxy)tetradecanoicacid | C34H64O9 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)B7B2
FormulaC34H64O9
IUPAC InChI Key
SWPAZQZLBGHLEZ-OYKBXPFMSA-N
IUPAC InChI
InChI=1S/C34H64O9/c1-4-6-8-10-12-14-16-18-20-22-27(24-29(35)36)42-30(37)25-28(23-21-19-17-15-13-11-9-7-5-2)43-34-33(40)32(39)31(38)26(3)41-34/h26-28,31-34,38-40H,4-25H2,1-3H3,(H,35,36)/t26-,27+,28+,31-,32+,33+,34-/m0/s1
IUPAC Name
(3R)-3-[(3R)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxytetradecanoyl]oxytetradecanoic acid
Common Name(3R)-3-({(3R)-3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]tetradecanoyloxy)tetradecanoicacid
Canonical SMILES (Daylight)
CCCCCCCCCCC[C@@H](O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)CC(=O)O[C@@H](CC(=O)O)CCCCCCCCCCC
Number of atoms107
Net Charge0
Forcefieldmultiple
Molecule ID298935
ChemSpider ID10147467
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time0:02:02 (hh:mm:ss)

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