C118H198N12O46 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_JW6
FormulaC118H198N12O46
IUPAC InChI Key
IPSDUEWSDMHLRO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C118H198N12O46/c131-93(119-81-107(147)165-69-57-159-59-71-167-109(149)83-121-95(133)45-31-17-3-5-19-33-47-97(135)123-85-111(151)169-73-61-161-63-75-171-113(153)87-125-99(137)49-35-21-7-9-23-37-51-101(139)127-89-115(155)173-77-65-163-67-79-175-117(157)91-129-103(141)53-39-25-11-13-27-41-55-105(143)144)43-29-15-1-2-16-30-44-94(132)120-82-108(148)166-70-58-160-60-72-168-110(150)84-122-96(134)46-32-18-4-6-20-34-48-98(136)124-86-112(152)170-74-62-162-64-76-172-114(154)88-126-100(138)50-36-22-8-10-24-38-52-102(140)128-90-116(156)174-78-66-164-68-80-176-118(158)92-130-104(142)54-40-26-12-14-28-42-56-106(145)146/h1-92H2,(H,119,131)(H,120,132)(H,121,133)(H,122,134)(H,123,135)(H,124,136)(H,125,137)(H,126,138)(H,127,139)(H,128,140)(H,129,141)(H,130,142)(H,143,144)(H,145,146)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(NCC(=O)OCCOCCOC(=O)CNC(=O)CCCCCCCCC(=O)NCC(=O)OCCOCCOC(=O)CNC(=O)CCCCCCCCC(=O)NCC(=O)OCCOCCOC(=O)CNC(=O)CCCCCCCCC(=O)O)CCCCCCCCC(=O)NCC(=O)OCCOCCOC(=O)CNC(=O)CCCCCCCCC(=O)NCC(=O)OCCOCCOC(=O)CNC(=O)CCCCCCCCC(=O)NCC(=O)OCCOCCOC(=O)CNC(=O)CCCCCCCCC(=O)O
Number of atoms374
Net Charge0
Forcefieldmultiple
Molecule ID2454
Visibility Public
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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time7:38:37 (hh:mm:ss)

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