C42H61O16 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TQ92
FormulaC42H61O16
IUPAC InChI Key
YXGKFKHMLWYQSR-QRHSGHNVSA-N
IUPAC InChI
InChI=1S/C42H64O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h18-19,21-31,34-35,44-48H,8-17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t18-,19-,21+,22+,23-,24+,25-,26+,27-,28+,29-,30-,31-,34+,35-,38-,39+,40-,41+,42-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@H]1[C@H](O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=[O-])O)O[C@@H]1CC[C@]2([C@@H](C1(C)C)CC[C@]1([C@H]2C(=O)C[C@@H]2[C@@]1(C)CC[C@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C)C
Number of atoms119
Net Charge-1
Forcefieldmultiple
Molecule ID2051379
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:20:31 (hh:mm:ss)

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