C103H172O43 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)P7SB
FormulaC103H172O43
IUPAC InChI Key
LOVGUKNUZLHNHH-VHHADBNNSA-N
IUPAC InChI
InChI=1S/C103H172O43/c1-68(69(105)123-19)51-88(3,71(107)125-21)53-90(5,73(109)127-23)55-92(7,75(111)129-25)57-94(9,77(113)131-27)59-96(11,79(115)133-29)61-98(13,81(117)135-31)63-100(15,83(119)137-33)65-102(17,85(121)139-35)67-103(18,86(122)140-36)66-101(16,84(120)138-34)64-99(14,82(118)136-32)62-97(12,80(116)134-30)60-95(10,78(114)132-28)58-93(8,76(112)130-26)56-91(6,74(110)128-24)54-89(4,72(108)126-22)52-87(2,70(106)124-20)37-39-141-41-43-143-45-47-145-49-50-146-48-46-144-44-42-142-40-38-104/h68,104H,37-67H2,1-36H3/t68-,87-,88-,89+,90-,91-,92+,93+,94+,95-,96-,97+,98-,99-,100+,101+,102-,103-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOCCOCCOCCOCCOCCOCC[C@@](C(=O)OC)(C[C@](C(=O)OC)(C[C@@](C(=O)OC)(C[C@](C(=O)OC)(C[C@@](C(=O)OC)(C[C@](C(=O)OC)(C[C@@](C(=O)OC)(C[C@](C(=O)OC)(C[C@@](C(=O)OC)(C[C@](C(=O)OC)(C[C@@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@@](C(=O)OC)(C[C@@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@H](C(=O)OC)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C
Number of atoms318
Net Charge0
Forcefieldmultiple
Molecule ID302600
Visibility Public
Molecule Tags

Format

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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 Time2:10:07 (hh:mm:ss)

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