C125H224O35 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0BTM
FormulaC125H224O35
IUPAC InChI Key
PXCZSNHWIAVILY-DKCVSPAFSA-N
IUPAC InChI
InChI=1S/C125H224O35/c1-29-43-59-147-99(127)98(15)85-114(17,101(129)149-61-45-31-3)87-116(19,103(131)151-63-47-33-5)89-118(21,105(133)153-65-49-35-7)91-120(23,107(135)155-67-51-37-9)93-122(25,109(137)157-69-53-39-11)95-124(27,111(139)159-71-55-41-13)97-125(28,112(140)160-72-56-42-14)96-123(26,110(138)158-70-54-40-12)94-121(24,108(136)156-68-52-38-10)92-119(22,106(134)154-66-50-36-8)90-117(20,104(132)152-64-48-34-6)88-115(18,102(130)150-62-46-32-4)86-113(16,100(128)148-60-44-30-2)57-73-141-75-77-143-79-81-145-83-84-146-82-80-144-78-76-142-74-58-126/h98,126H,29-97H2,1-28H3/t98-,113-,114-,115+,116-,117-,118+,119+,120-,121-,122+,123+,124-,125-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCOC(=O)[C@](C[C@@](C(=O)OCCCC)(C[C@](C(=O)OCCCC)(C[C@@](C(=O)OCCCC)(C[C@](C(=O)OCCCC)(C[C@@](C(=O)OCCCC)(C[C@](C(=O)OCCCC)(C[C@@](C(=O)OCCCC)(C[C@](C(=O)OCCCC)(C[C@](C(=O)OCCCC)(C[C@H](C(=O)OCCCC)C)C)C)C)C)C)C)C)C)C)(C[C@](C(=O)OCCCC)(C[C@@](C(=O)OCCCC)(C[C@](C(=O)OCCCC)(CCOCCOCCOCCOCCOCCOCCO)C)C)C)C
Number of atoms384
Net Charge0
Forcefieldmultiple
Molecule ID299320
Visibility Public
Molecule Tags

Format

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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) 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 Time5:28:26 (hh:mm:ss)

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