C29H36O11 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HE4O
FormulaC29H36O11
IUPAC InChI Key
JVQYUHBFNHCLAV-AZVDOENMSA-N
IUPAC InChI
InChI=1S/C29H36O11/c1-11-16-19-18(12(2)23(34)36-19)38-29-20(16)25(5,21(11)32)6-7-26(40-29)10-27-14(8-13(30)17(26)22(29)33)24(3,4)39-28(27,35)9-15(31)37-27/h11-14,16-20,30,35H,6-10H2,1-5H3/t11-,12-,13+,14-,16+,17+,18+,19+,20-,25-,26-,27+,28+,29-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1O[C@]23[C@](C1)(O)OC([C@@H]3C[C@H]([C@H]1[C@@]3(C2)CC[C@]2([C@H]4[C@](O3)(C1=O)O[C@@H]1[C@H](C)C(=O)O[C@@H]1[C@H]4[C@@H](C2=O)C)C)O)(C)C
Number of atoms76
Net Charge0
Forcefieldmultiple
Molecule ID1640301
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 Time0:05:07 (hh:mm:ss)

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