C46H78O38S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9FNI
FormulaC46H78O38S
IUPAC InChI Key
XDIMTYRFKPHARS-ITVKMGITSA-N
IUPAC InChI
InChI=1S/C46H80O38S/c47-5-12-33-20(54)27(61)41(72-12)80-35-14(7-49)74-43(29(63)22(35)56)82-37-16(9-51)76-45(31(65)24(37)58)84-39-18(11-70-3-1-2-4-85(67,68)69)77-46(32(66)25(39)59)83-38-17(10-52)75-44(30(64)23(38)57)81-36-15(8-50)73-42(28(62)21(36)55)79-34-13(6-48)71-40(78-33)26(60)19(34)53/h12-69H,1-11H2/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)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)O)[C@H](O)[C@H]5O)COCCCCS(O)(O)O)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO
Number of atoms163
Net Charge0
Forcefieldmultiple
Molecule ID358738
Visibility Public
Molecule Tags

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NMR Parameters

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Fragment-Based Charges

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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 Time0:26:06 (hh:mm:ss)

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