C144H213N3O120 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)L3KA
FormulaC144H213N3O120
IUPAC InChI Key
XAIIELYFQHRNHJ-JVSIGIDYSA-N
IUPAC InChI
InChI=1S/C144H213N3O120/c1-85(250-127(172)232-69-89(5)254-131(176)236-73-93(9)258-135(180)240-77-97(13)262-139(184)244-81-101(17)266-143(188)246-83-103(19)264-141(186)242-79-99(15)260-137(182)238-75-95(11)256-133(178)234-71-91(7)252-129(174)230-67-87(3)248-125(170)226-63-61-224-123(168)222-59-57-220-121(166)218-55-53-216-119(164)214-51-49-212-117(162)210-47-45-208-115(160)206-43-41-204-113(158)202-39-37-200-111(156)198-35-33-196-109(154)194-31-29-192-107(152)190-27-25-148)65-228-105(150)146-23-21-145-22-24-147-106(151)229-66-86(2)251-128(173)233-70-90(6)255-132(177)237-74-94(10)259-136(181)241-78-98(14)263-140(185)245-82-102(18)267-144(189)247-84-104(20)265-142(187)243-80-100(16)261-138(183)239-76-96(12)257-134(179)235-72-92(8)253-130(175)231-68-88(4)249-126(171)227-64-62-225-124(169)223-60-58-221-122(167)219-56-54-217-120(165)215-52-50-213-118(163)211-48-46-209-116(161)207-44-42-205-114(159)203-40-38-201-112(157)199-36-34-197-110(155)195-32-30-193-108(153)191-28-26-149/h85-104,145,148-149H,21-84H2,1-20H3,(H,146,150)(H,147,151)/t85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)NCCNCCNC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCO)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C
Number of atoms480
Net Charge0
Forcefieldmultiple
Molecule ID1249827
Visibility Public
Molecule Tags

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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Data

Current Processing StateCompleted
Total Processing Time17:30:06 (hh:mm:ss)

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