C40H62O21 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2UN4
FormulaC40H62O21
IUPAC InChI Key
NUOMHDXVLXCEAL-KMCCIDMSSA-N
IUPAC InChI
InChI=1S/C40H62O21/c1-31(2,21(41)42)12-32(3,22(43)44)13-33(4,23(45)46)14-34(5,24(47)48)15-35(6,25(49)50)16-36(7,26(51)52)17-37(8,27(53)54)18-38(9,28(55)56)19-39(10,29(57)58)20-40(11,61)30(59)60/h61H,12-20H2,1-11H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/t32-,33+,34+,35+,36+,37+,38+,39+,40+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
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(=O)O)(C)C)C)C)C)C)C[C@@](C(=O)O)(C[C@@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(O)C)C)C)C
Number of atoms123
Net Charge0
Forcefieldmultiple
Molecule ID367013
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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Data

Current Processing StateCompleted
Total Processing Time0:14:08 (hh:mm:ss)

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