C117H178N6O12 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GFCU
FormulaC117H178N6O12
IUPAC InChI Key
ZPMIBVYMJQEKQX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C117H182N6O12/c1-7-13-19-25-31-37-43-49-55-61-83-126-110-90-100(91-111(127-84-62-56-50-44-38-32-26-20-14-8-2)114(110)130-87-65-59-53-47-41-35-29-23-17-11-5)116(124)134-108-79-71-104(72-80-108)122-94-102(118-120-122)96-132-106-75-67-98(68-76-106)89-99-69-77-107(78-70-99)133-97-103-95-123(121-119-103)105-73-81-109(82-74-105)135-117(125)101-92-112(128-85-63-57-51-45-39-33-27-21-15-9-3)115(131-88-66-60-54-48-42-36-30-24-18-12-6)113(93-101)129-86-64-58-52-46-40-34-28-22-16-10-4/h67-82,90-93,120-121H,7-66,83-89,94-97H2,1-6H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCOc1cc(cc(c1OCCCCCCCCCCCC)OCCCCCCCCCCCC)C(=O)Oc1ccc(cc1)N1NN=C(C1)COc1ccc(cc1)Cc1ccc(cc1)OCC1=NNN(C1)c1ccc(cc1)OC(=O)c1cc(OCCCCCCCCCCCC)c(c(c1)OCCCCCCCCCCCC)OCCCCCCCCCCCC
Number of atoms313
Net Charge0
Forcefieldmultiple
Molecule ID230734
Visibility Public
Molecule Tags

Format

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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
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Current Processing StateCompleted
Total Processing Time5:55:31 (hh:mm:ss)

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