C40H64N2O23 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WII2
FormulaC40H64N2O23
IUPAC InChI Key
OXMMFVCZURDDKA-XONDGEKQSA-N
IUPAC InChI
InChI=1S/C40H64N2O23/c1-2-3-4-5-6-10-13-42(15-21(45)41-17-11-8-7-9-12-17)34(52)31-28(22(46)19(44)16-59-31)61-39-26(50)25(49)30(33(64-39)37(57)58)63-40-27(51)24(48)29(32(65-40)36(55)56)62-38-23(47)18(43)14-20(60-38)35(53)54/h17-20,22-33,38-40,43-44,46-51H,2-16H2,1H3,(H,41,45)(H,53,54)(H,55,56)(H,57,58)/t18-,19-,20+,22-,23-,24-,25+,26-,27+,28+,29+,30-,31+,32+,33+,38-,39+,40-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCN(C(=O)[C@H]1OC[C@H]([C@H]([C@@H]1O[C@H]1O[C@H](C(=O)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@@H](C[C@H]([C@H]1O)O)C(=O)O)O)O)CC(=O)NC1CCCCC1
Number of atoms129
Net Charge0
Forcefieldmultiple
Molecule ID853328
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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Data

Current Processing StateCompleted
Total Processing Time0:15:04 (hh:mm:ss)

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