C71H129N2O21 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UBFQ
FormulaC71H129N2O21
IUPAC InChI Key
SCLNUBSATUVXEZ-FQNRTIIZSA-N
IUPAC InChI
InChI=1S/C71H130N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-45-58(81)73-52(53(78)44-42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-5-2)50-89-68-63(85)62(84)65(57(49-76)91-68)92-69-64(86)67(61(83)56(48-75)90-69)94-71(70(87)88)46-54(79)59(72-51(3)77)66(93-71)60(82)55(80)47-74/h18,20,42,44,52-57,59-69,74-76,78-80,82-86H,4-17,19,21-41,43,45-50H2,1-3H3,(H,72,77)(H,73,81)(H,87,88)/b20-18-,44-42+/t52-,53+,54-,55+,56+,57+,59+,60+,61-,62+,63+,64+,65+,66+,67-,68+,69-,71-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)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 atoms223
Net Charge-1
Forcefieldmultiple
Molecule ID598143
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time1:43:10 (hh:mm:ss)

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