C54H94O39 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2HIV
FormulaC54H94O39
IUPAC InChI Key
XPYCGKJATZNNRI-ICEGFVQCSA-N
IUPAC InChI
InChI=1S/C54H94O39/c1-16(58)8-76-12-23-44-31(66)38(73)52(84-23)88-42-21(6-56)82-50(36(71)29(42)64)92-46-25(14-78-10-18(3)60)86-54(40(75)33(46)68)93-47-26(15-79-11-19(4)61)85-53(39(74)32(47)67)89-43-22(7-57)81-49(35(70)28(43)63)91-45-24(13-77-9-17(2)59)83-51(37(72)30(45)65)87-41-20(5-55)80-48(90-44)34(69)27(41)62/h16-75H,5-15H2,1-4H3/t16-,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-,47-,48-,49-,50-,51-,52-,53-,54-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](COC[C@H](O)C)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](COC[C@H](O)C)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)COC[C@H](O)C)[C@H](O)[C@H]4O)COC[C@@H](O)C)[C@H](O)[C@H]3O)CO
Number of atoms187
Net Charge0
Forcefieldmultiple
Molecule ID2052187
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 (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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:10:14 (hh:mm:ss)

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