C29H36O12 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)15NB
FormulaC29H36O12
IUPAC InChI Key
BGFQQJLSKKBEFR-DHHWXZFZSA-N
IUPAC InChI
InChI=1S/C29H36O12/c1-11-15-17-21(25(5,35)22(34)37-17)39-29-18(15)24(4,19(11)32)6-7-26(41-29)10-27-13(8-12(30)16(26)20(29)33)23(2,3)40-28(27,36)9-14(31)38-27/h11-13,15-18,21,30,35-36H,6-10H2,1-5H3/t11-,12+,13-,15+,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]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@H]4[C@@H](C2=O)C)OC(=O)[C@]1(C)O)C)O)(C)C
Number of atoms77
Net Charge0
Forcefieldmultiple
Molecule ID1640304
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 Time0:03:40 (hh:mm:ss)

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