C66H112O53S6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RWMC
FormulaC66H112O53S6
IUPAC InChI Key
VBJYPIAITAVCSV-JSYJVNEISA-N
IUPAC InChI
InChI=1S/C66H130O53S6/c67-25-32-51-39(71)43(75)60(106-32)115-52-36(29-100-13-1-7-19-120(82,83)84)110-62(45(77)41(52)73)118-55-35(28-70)109-65(48(80)58(55)104-17-5-11-23-124(94,95)96)116-53-37(30-101-14-2-8-20-121(85,86)87)111-63(46(78)42(53)74)117-54-34(27-69)108-64(47(79)57(54)103-16-4-10-22-123(91,92)93)113-50-33(26-68)107-61(44(76)40(50)72)119-56-38(31-102-15-3-9-21-122(88,89)90)112-66(114-51)49(81)59(56)105-18-6-12-24-125(97,98)99/h32-99H,1-31H2/t32-,33-,34+,35-,36-,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-/m0/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](CO)O[C@H]([C@@H]([C@@H]3O)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]4O)CO)[C@@H](O)[C@H]3OCCCCS(O)(O)[O-])COCCCCS(O)(O)[O-]
Number of atoms237
Net Charge-6
Forcefieldmultiple
Molecule ID2051313
Visibility Public
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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 (ωB97X/6-31G*) DFT (ωB97X/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 Time1:15:22 (hh:mm:ss)

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