C82H140O65S10 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OPA8
FormulaC82H140O65S10
IUPAC InChI Key
QSXSXOLXWABRCN-DAUGQYOISA-N
IUPAC InChI
InChI=1S/C82H170O65S10/c83-41-48-63-57(88)73(131-28-8-18-38-155(115,116)117)80(136-48)144-66-53(46-126-23-3-13-33-150(100,101)102)140-82(75(59(66)90)133-30-10-20-40-157(121,122)123)143-64-51(44-124-21-1-11-31-148(94,95)96)137-76(56(87)55(64)86)145-67-49(42-84)135-78(61(92)71(67)129-26-6-16-36-153(109,110)111)147-69-54(47-127-24-4-14-34-151(103,104)105)138-79(62(93)72(69)130-27-7-17-37-154(112,113)114)146-68-50(43-85)134-77(60(91)70(68)128-25-5-15-35-152(106,107)108)141-65-52(45-125-22-2-12-32-149(97,98)99)139-81(142-63)74(58(65)89)132-29-9-19-39-156(118,119)120/h48-123H,1-47H2/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58+,59+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+,75-,76+,77+,78+,79+,80+,81+,82+/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]3OCCCCS(O)(O)O)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](OCCCCS(O)(O)O)[C@H]4O)COCCCCS(O)(O)O)[C@H](OCCCCS(O)(O)O)[C@H]3O)CO
Number of atoms297
Net Charge-10
Forcefieldmultiple
Molecule ID365790
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
Non-Bonded Interactions Bonds Rule Based:

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Current Processing StateCompleted
Total Processing Time1:58:13 (hh:mm:ss)

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