C83H140O35 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZA2P
FormulaC83H140O35
IUPAC InChI Key
HBAYEFPKQKEQKS-GCSINYBNSA-N
IUPAC InChI
InChI=1S/C83H140O35/c1-56(57(85)99-15)43-72(3,59(87)101-17)45-74(5,61(89)103-19)47-76(7,63(91)105-21)49-78(9,65(93)107-23)51-80(11,67(95)109-25)53-82(13,69(97)111-27)55-83(14,70(98)112-28)54-81(12,68(96)110-26)52-79(10,66(94)108-24)50-77(8,64(92)106-22)48-75(6,62(90)104-20)46-73(4,60(88)102-18)44-71(2,58(86)100-16)29-31-113-33-35-115-37-39-117-41-42-118-40-38-116-36-34-114-32-30-84/h56,84H,29-55H2,1-28H3/t56-,71-,72-,73+,74-,75-,76+,77+,78-,79-,80+,81+,82-,83-/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@H](C(=O)OC)C)C)C)C)C)C)C)C)C)C)C)C)C)C
Number of atoms258
Net Charge0
Forcefieldmultiple
Molecule ID302599
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:08:07 (hh:mm:ss)

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