C55H89N7O35 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesugar
Residue Name (RNME)YHW3
FormulaC55H89N7O35
IUPAC InChI Key
ZMUNFPWLHVNISM-SUMNRYRDSA-N
IUPAC InChI
InChI=1S/C55H91N7O35/c1-18(68)56-34-26(75)7-25(11-63)87-51(34)93-46-28(13-65)91-54(38(41(46)81)60-22(5)72)97-49-31(17-86-16-24(74)8-62(9-32(76)77)10-33(78)79)92-55(39(44(49)84)61-23(6)73)96-48-30(15-67)90-53(37(43(48)83)59-21(4)71)95-47-29(14-66)89-52(36(42(47)82)58-20(3)70)94-45-27(12-64)88-50(85)35(40(45)80)57-19(2)69/h24-31,34-55,63-67,74-75,80-85H,7-17H2,1-6H3,(H,56,68)(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,61,73)(H,76,77)(H,78,79)/t24-,25-,26-,27+,28+,29+,30+,31+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53-,54-,55-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)N[C@@H]1[C@@H](O)C[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1COC[C@@H](O)CN(CC(=O)O)CC(=O)O)O[C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O)O[C@@H]1CO
Number of atoms186
Net Charge-2
Forcefieldmultiple
Molecule ID459011
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:53:07 (hh:mm:ss)

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