C81H116O32 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)_UIM
FormulaC81H116O32
IUPAC InChI Key
HJJUGOBQOWSQPS-OHGRKYIASA-N
IUPAC InChI
InChI=1S/C81H132O32/c1-19-66(17,50(82)83)35-68(21-3,52(86)87)37-70(23-5,54(90)91)39-72(25-7,56(94)95)41-74(27-9,58(98)99)43-76(29-11,60(102)103)45-78(31-13,62(106)107)47-80(33-15,64(110)111)49-81(34-16,65(112)113)48-79(32-14,63(108)109)46-77(30-12,61(104)105)44-75(28-10,59(100)101)42-73(26-8,57(96)97)40-71(24-6,55(92)93)38-69(22-4,53(88)89)36-67(18,20-2)51(84)85/h19-49H2,1-18H3,(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)/t66-,67+,68-,69+,70+,71-,72-,73-,74+,75+,76-,77-,78+,79+,80-,81-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@@](C(=O)O)(CC)C)CC)CC)CC)CC)CC)CC)C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(CC)C)CC)CC)CC)CC)CC)CC)CC
Number of atoms229
Net Charge-16
Forcefieldmultiple
Molecule ID16222
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2:17:20 (hh:mm:ss)

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