C98H151N3O62 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)YHDZ
FormulaC98H151N3O62
IUPAC InChI Key
IOZCMNOXDRZIOF-HRYRKMMOSA-N
IUPAC InChI
InChI=1S/C98H151N3O62/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-26-76-27-25-28-77(53-76)144-65-78(163-90(115)143-52-51-140-87(112)137-46-45-134-84(109)131-40-39-130-83(108)133-42-44-136-86(111)139-48-50-142-89(114)148-58-69(5)158-94(119)152-62-73(9)162-98(123)154-64-75(11)160-96(121)150-60-71(7)156-92(117)146-56-67(3)103)54-100-30-29-99-31-32-101-79(104)124-33-34-125-80(105)126-35-36-127-81(106)128-37-38-129-82(107)132-41-43-135-85(110)138-47-49-141-88(113)147-57-68(4)157-93(118)151-61-72(8)161-97(122)153-63-74(10)159-95(120)149-59-70(6)155-91(116)145-55-66(2)102/h17-18,25,27-28,53,66-75,78,99-100,102-103H,12-16,19-24,26,29-52,54-65H2,1-11H3,(H,101,104)/b18-17+/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,78-/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)OCCOC(=O)OCCOC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](O)C)C)C)C)C)CNCCNCCNC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](O)C)C)C)C)C
Number of atoms314
Net Charge0
Forcefieldmultiple
Molecule ID1249904
Visibility Public
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Format

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NMR Parameters

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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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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:59:42 (hh:mm:ss)

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