C70H119O56S7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MGYV
FormulaC70H119O56S7
IUPAC InChI Key
DEAXZCIARDMOIP-FWGYESKHSA-N
IUPAC InChI
InChI=1S/C70H140O56S7/c71-29-36-53-43(75)46(78)64(113-36)124-57-37(30-72)114-67(50(82)60(57)109-18-4-11-25-130(94,95)96)120-54-40(33-106-15-1-8-22-127(85,86)87)117-65(47(79)44(54)76)125-58-38(31-73)115-68(51(83)61(58)110-19-5-12-26-131(97,98)99)121-55-41(34-107-16-2-9-23-128(88,89)90)118-66(48(80)45(55)77)126-59-39(32-74)116-69(52(84)62(59)111-20-6-13-27-132(100,101)102)122-56-42(35-108-17-3-10-24-129(91,92)93)119-70(123-53)63(49(56)81)112-21-7-14-28-133(103,104)105/h36-105H,1-35H2/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+,64+,65+,66+,67+,68+,69+,70+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@H]2O[C@@H]3[C@@H](COCCCCS(O)(O)O)O[C@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@H]([C@@H]([C@H]3OCCCCS(O)(O)O)O)O[C@@H]3[C@@H](COCCCCS(O)(O)O)O[C@H]([C@H]([C@H]3O)OCCCCS(O)(O)O)O[C@@H]3[C@H](O[C@@H](O[C@@H]4[C@H](O[C@@H](O[C@@H]5[C@H](O[C@@H](O[C@H]1[C@@H]([C@H]2O)OCCCCS(O)(O)O)[C@H](O)[C@H]5O)COCCCCS(O)(O)O)[C@H](O)[C@H]4OCCCCS(O)(O)O)CO)[C@H](O)[C@H]3O)CO
Number of atoms252
Net Charge-7
Forcefieldmultiple
Molecule ID365789
Visibility Public
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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 Time2:58:51 (hh:mm:ss)

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