C37H67NO13 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3RTK
FormulaC37H67NO13
IUPAC InChI Key
ULGZDMOVFRHVEP-ZAOWJJNSSA-N
IUPAC InChI
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20-,21-,22+,23+,24-,25+,26-,28+,29+,30-,31-,32+,34-,35-,36-,37-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@@H]1OC(=O)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@H]([C@](C2)(C)OC)O)[C@@H](C)[C@H](O[C@H]2O[C@H](C)C[C@H]([C@@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@H]([C@H]([C@]1(C)O)O)C)C)(C)O
Number of atoms118
Net Charge0
Forcefieldmultiple
Molecule ID2051604
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:05:16 (hh:mm:ss)

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