C43H72O35 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)O8GC
FormulaC43H72O35
IUPAC InChI Key
TXGWVCJNIKAKOZ-QASYHWDUSA-N
IUPAC InChI
InChI=1S/C43H72O35/c1-64-8-15-36-22(56)29(63)43(71-15)77-35-14(7-49)69-41(27(61)20(35)54)75-33-12(5-47)67-39(25(59)18(33)52)73-31-10(3-45)65-37(23(57)16(31)50)72-30-9(2-44)66-38(24(58)17(30)51)74-32-11(4-46)68-40(26(60)19(32)53)76-34-13(6-48)70-42(78-36)28(62)21(34)55/h9-63H,2-8H2,1H3/t9-,10-,11-,12-,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-/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](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)CO)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO
Number of atoms150
Net Charge0
Forcefieldmultiple
Molecule ID298918
Visibility Public
Molecule Tags

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:18:07 (hh:mm:ss)

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