C47H80O35 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1MTG
FormulaC47H80O35
IUPAC InChI Key
VZWMIJMSGORCBT-PVBMWYCHSA-N
IUPAC InChI
InChI=1S/C47H80O35/c1-64-8-15-36-24(54)31(61)45(73-15)80-38-17(10-66-3)71-43(29(59)22(38)52)76-34-13(6-48)70-42(28(58)21(34)51)79-37-16(9-65-2)74-46(32(62)25(37)55)82-40-19(12-68-5)75-47(33(63)26(40)56)81-39-18(11-67-4)72-44(30(60)23(39)53)77-35-14(7-49)69-41(78-36)27(57)20(35)50/h13-63H,6-12H2,1-5H3/t13-,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-,47-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC[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](COC)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](COC)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@H]4O)COC)[C@H](O)[C@H]3O)CO
Number of atoms162
Net Charge0
Forcefieldmultiple
Molecule ID2052191
Visibility Public
Molecule Tags

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1H NMR Spectrum

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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 (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 Time0:04:24 (hh:mm:ss)

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