C47H126O64Si18 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)O2EL
FormulaC47H126O64Si18
IUPAC InChI Key
OZQXNQWMQJHODK-BUUFAZFZSA-N
IUPAC InChI
InChI=1S/C47H126O64Si18/c1-7-34-112(51,52)92-117(61,39-12-15-90-47(42-50)91-33-30-85-27-24-82-21-18-79-6)97-125(72)100-120(66,67)103-126(73)104-121(68,93-113(53,54)35-8-2)98-118(62,63)102-128(75,109-125)110-127(74)101-119(64,65)99-122(69,95-115(57,58)37-10-13-86-43-45(40-48)88-31-28-83-25-22-80-19-16-77-4)105-129(76,111-126)108-124(71,106-123(70,107-127)94-114(55,56)36-9-3)96-116(59,60)38-11-14-87-44-46(41-49)89-32-29-84-26-23-81-20-17-78-5/h45-76H,7-44H2,1-6H3/t45-,46+,47-,117+,121-,122-,123-,124-,125-,126-,127+,128-,129-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCCOCCOCCO[C@@H](OCCC[Si@@](O[Si@]1(O)O[Si](O)(O)O[Si@@]2(O)O[Si@@]3(O)O[Si@](O[Si@@](O[Si@](O[Si@](O1)(O)O[Si](O)(O)O[Si@@](O2)(O)O[Si](CCC)(O)O)(O)O[Si](O)(O)O[Si@@](O3)(O)O[Si](CCCOC[C@H](OCCOCCOCCOC)CO)(O)O)(O)O[Si](CCC)(O)O)(O)O[Si](CCCOC[C@@H](OCCOCCOCCOC)CO)(O)O)(O[Si](CCC)(O)O)O)CO
Number of atoms255
Net Charge0
Forcefieldmultiple
Molecule ID887192
Visibility Public
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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 Time3:46:51 (hh:mm:ss)

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