C70H111N3O38 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CGN6
FormulaC70H111N3O38
IUPAC InChI Key
ZMYFATBQKRIARA-SIRNOVAESA-N
IUPAC InChI
InChI=1S/C70H111N3O38/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-22-56-23-21-24-57(41-56)100-49-58(111-66(83)99-40-39-96-63(80)93-34-33-92-62(79)95-36-38-98-65(82)104-46-53(5)110-70(87)106-48-55(7)108-68(85)102-44-51(3)75)42-72-26-25-71-27-28-73-59(76)88-29-30-89-60(77)90-31-32-91-61(78)94-35-37-97-64(81)103-45-52(4)109-69(86)105-47-54(6)107-67(84)101-43-50(2)74/h13-14,21,23-24,41,50-55,58,71-72,74-75H,8-12,15-20,22,25-40,42-49H2,1-7H3,(H,73,76)/b14-13+/t50-,51-,52-,53-,54-,55-,58-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCC/C=C/CCCCCCCc1cccc(c1)OC[C@H](OC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](O)C)C)C)CNCCNCCNC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](O)C)C)C
Number of atoms222
Net Charge0
Forcefieldmultiple
Molecule ID1249903
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:14:10 (hh:mm:ss)

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