C88H135N3O56 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)VYBP
FormulaC88H135N3O56
IUPAC InChI Key
XIJIILPWBPXGKK-SHXLXTJCSA-N
IUPAC InChI
InChI=1S/C88H135N3O56/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-22-68-23-21-24-69(53-68)134-61-70(147-84(107)133-52-49-128-79(102)123-42-41-122-76(99)125-44-46-130-81(104)136-56-63(3)144-86(109)140-60-67(7)146-88(111)138-58-65(5)142-83(106)132-51-48-127-78(101)120-38-36-117-73(96)114-32-30-93)54-90-26-25-89-27-28-91-71(94)112-33-34-115-74(97)118-39-40-121-75(98)124-43-45-129-80(103)135-55-62(2)143-85(108)139-59-66(6)145-87(110)137-57-64(4)141-82(105)131-50-47-126-77(100)119-37-35-116-72(95)113-31-29-92/h13-14,21,23-24,53,62-67,70,89-90,92-93H,8-12,15-20,22,25-52,54-61H2,1-7H3,(H,91,94)/b14-13+/t62-,63-,64-,65-,66-,67-,70+/m0/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](OC(=O)OCCOC(=O)OCCOC(=O)OCCO)C)C)C)CNCCNCCNC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OC[C@@H](OC(=O)OC[C@@H](OC(=O)OC[C@@H](OC(=O)OCCOC(=O)OCCOC(=O)OCCO)C)C)C
Number of atoms282
Net Charge0
Forcefieldmultiple
Molecule ID1249910
Visibility Public
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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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Hessian Based:

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Current Processing StateCompleted
Total Processing Time3:46:07 (hh:mm:ss)

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