C29H36O11 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)M88O
FormulaC29H36O11
IUPAC InChI Key
YVXCKVFEYMGWSI-UGZCMFCXSA-N
IUPAC InChI
InChI=1S/C29H36O11/c1-12-16-17-21(25(5,34)22(33)36-17)38-29-18(16)24(4,19(12)31)8-9-26(40-29)11-27-14(7-6-13(26)20(29)32)23(2,3)39-28(27,35)10-15(30)37-27/h12-14,16-18,21,34-35H,6-11H2,1-5H3/t12-,13-,14-,16+,17+,18-,21-,24-,25+,26-,27+,28+,29-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1O[C@]23[C@](C1)(O)OC([C@@H]3CC[C@@H]1[C@@]3(C2)CC[C@]2([C@H]4[C@](O3)(C1=O)O[C@H]1[C@@H]([C@H]4[C@@H](C2=O)C)OC(=O)[C@]1(C)O)C)(C)C
Number of atoms76
Net Charge0
Forcefieldmultiple
Molecule ID1640303
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time0:03:31 (hh:mm:ss)

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