C42H68O13 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZREO
FormulaC42H68O13
IUPAC InChI Key
MEGZWYPZWAEPFB-JEXZRYDZSA-N
IUPAC InChI
InChI=1S/C42H68O13/c1-20(2)21-10-15-42(37(51)55-36-34(50)32(48)30(46)24(19-44)53-36)17-16-40(6)22(28(21)42)8-9-26-39(5)13-12-27(38(3,4)25(39)11-14-41(26,40)7)54-35-33(49)31(47)29(45)23(18-43)52-35/h21-36,43-50H,1,8-19H2,2-7H3/t21-,22+,23+,24+,25-,26+,27+,28+,29+,30+,31-,32-,33+,34+,35-,36-,39-,40+,41+,42-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H](O[C@@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@]2([C@@H]3[C@@H](CC2)C(=C)C)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
Number of atoms123
Net Charge0
Forcefieldmultiple
Molecule ID1249913
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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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Data

Current Processing StateCompleted
Total Processing Time0:04:07 (hh:mm:ss)

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