C33H44O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IHRY
FormulaC33H44O8
IUPAC InChI Key
MDFZYGLOIJNNRM-XKCSGIBESA-N
IUPAC InChI
InChI=1S/C33H44O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(41-20(5)35)29(37)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,14-15,18,22,24-25,27-28H,9,11-13,16H2,1-8H3,(H,38,39)/b26-21-/t18-,22+,24+,25+,27+,28+,31-,32-,33-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)O[C@@H]1C[C@]2([C@@H](/C/1=C(/C(=O)O)\CCC=C(C)C)CC[C@H]1[C@@]2(C)C(=O)[C@H](OC(=O)C)[C@@H]2[C@@]1(C)C=CC(=O)[C@@H]2C)C
Number of atoms85
Net Charge0
Forcefieldmultiple
Molecule ID364783
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 Time0:08:10 (hh:mm:ss)

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