C80H74O16 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_UGN
FormulaC80H74O16
IUPAC InChI Key
AJTJXNNVLVHLGP-UAXIOIQESA-N
IUPAC InChI
InChI=1S/C80H82O16/c81-70(82)50-63(74(83)84)43-60(53-29-13-3-14-30-53)45-64(56-35-19-6-20-36-56)72(79(93)94)68(76(87)88)48-62(55-33-17-5-18-34-55)47-66(58-39-23-8-24-40-58)73(80(95)96)69(77(89)90)49-61(54-31-15-4-16-32-54)46-65(57-37-21-7-22-38-57)71(78(91)92)67(75(85)86)44-59(52-27-11-2-12-28-52)42-41-51-25-9-1-10-26-51/h1-40,59-69,71-73H,41-50H2,(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)/t59-,60+,61-,62-,63+,64-,65-,66+,67+,68+,69+,71+,72+,73-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)C[C@H](C(=O)O)C[C@@H](c1ccccc1)C[C@H]([C@H]([C@H](C(=O)O)C[C@@H](c1ccccc1)C[C@@H]([C@@H]([C@H](C(=O)O)C[C@@H](c1ccccc1)C[C@H]([C@H]([C@H](C(=O)O)C[C@@H](c1ccccc1)CCc1ccccc1)C(=O)O)c1ccccc1)C(=O)O)c1ccccc1)C(=O)O)c1ccccc1
Number of atoms170
Net Charge-8
Forcefieldmultiple
Molecule ID16151
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 Time7 days, 12:13:18 (hh:mm:ss)

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