C29H45O11 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0V1S
FormulaC29H45O11
IUPAC InChI Key
LQXBWISZLQEHPE-JSSBGHBUSA-N
IUPAC InChI
InChI=1S/C29H46O11/c1-15(9-11-30)6-7-17-16(2)18(12-20-28(3,4)21(31)8-10-29(17,20)5)39-27-26(37)25(36)24(35)19(40-27)14-38-23(34)13-22(32)33/h9,17-21,24-27,30-31,35-37H,2,6-8,10-14H2,1,3-5H3,(H,32,33)/b15-9-/t17-,18+,19-,20-,21-,24+,25-,26+,27+,29-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC/C=C(\CC[C@@H]1C(=C)[C@@H](O[C@H]2O[C@H](COC(=O)CC(=O)[O-])[C@@H]([C@H]([C@@H]2O)O)O)C[C@H]2[C@]1(C)CC[C@H](C2(C)C)O)/C
Number of atoms85
Net Charge-1
Forcefieldmultiple
Molecule ID282760
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 Time0:06:26 (hh:mm:ss)

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