C49H84O19 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QZPI
FormulaC49H84O19
IUPAC InChI Key
GSRCMDHLUOPKLX-DUDVQVAVSA-N
IUPAC InChI
InChI=1S/C49H86O19/c1-22(10-13-31(45(4,5)62)67-43-40(37(59)34(56)26(21-52)65-43)68-42-39(61)36(58)33(55)25(20-51)64-42)23-14-16-46(6)28-12-11-27-44(2,3)30(66-41-38(60)35(57)32(54)24(19-50)63-41)15-17-47(27,7)49(28,9)29(53)18-48(23,46)8/h22-43,50-62H,10-21H2,1-9H3/t22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32+,33+,34+,35+,36+,37-,38+,39-,40+,41+,42+,43-,46+,47-,48+,49-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@H](O[C@H](C(O)(C)C)CC[C@H]([C@H]2CC[C@@]3([C@@]2(C)C[C@H](O)[C@]2([C@@H]3CC[C@@H]3[C@@]2(C)CC[C@@H](C3(C)C)O[C@@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)C)C)C)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
Number of atoms152
Net Charge0
Forcefieldmultiple
Molecule ID439635
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 Time0:14:14 (hh:mm:ss)

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