RebaudiosideA | C44H70O23 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CHM9
FormulaC44H70O23
IUPAC InChI Key
HELXLJCILKEWJH-NCGAPWICSA-N
IUPAC InChI
InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1
IUPAC Name
Common NameRebaudiosideA
Canonical SMILES (Daylight)
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O[C@]12C(=C)C[C@]3(C1)[C@@H](CC2)[C@@]1(C)[C@H](CC3)[C@](CCC1)(C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H]([C@H](O1)CO)O)O[C@H]1[C@H](O)[C@H]([C@@H]([C@H](O1)CO)O)O
Number of atoms137
Net Charge0
Forcefieldmultiple
Molecule ID1671212
ChemSpider ID5294031
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:11:56 (hh:mm:ss)

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