C74H138N2O21 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PGHC
FormulaC74H138N2O21
IUPAC InChI Key
MPIGBFAEYRYQLD-BDECBULPSA-N
IUPAC InChI
InChI=1S/C74H138N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-45-47-56(81)55(76-61(84)48-46-44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-5-2)53-92-71-66(88)65(87)68(60(52-79)94-71)95-72-67(89)70(64(86)59(51-78)93-72)97-74(73(90)91)49-57(82)62(75-54(3)80)69(96-74)63(85)58(83)50-77/h45,47,55-60,62-72,77-79,81-83,85-89H,4-44,46,48-53H2,1-3H3,(H,75,80)(H,76,84)(H,90,91)/b47-45-/t55-,56+,57-,58+,59-,60-,62-,63-,64+,65-,66-,67-,68-,69+,70+,71-,72+,74+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCCCCCCC/C=C\[C@H]([C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](CO)[C@H]([C@H]([C@@H]1O)O[C@]1(C[C@H](O)[C@@H]([C@@H](O1)[C@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O)O
Number of atoms235
Net Charge0
Forcefieldmultiple
Molecule ID606628
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time1:57:35 (hh:mm:ss)

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