C33H54O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FAKN
FormulaC33H54O2
IUPAC InChI Key
BYIMYSSYXBYIBJ-UZJSPQLWSA-N
IUPAC InChI
InChI=1S/C33H54O2/c1-21(2)22(3)10-11-23(4)25-14-16-31(9)27-13-12-26-29(6,7)28(35-24(5)34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h21,23,25-28H,3,10-20H2,1-2,4-9H3/t23-,25-,26+,27+,28+,30+,31+,32+,33-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)O[C@H]1CC[C@@]23[C@H](C1(C)C)CC[C@@H]1[C@]3(C2)CC[C@@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C
Number of atoms89
Net Charge0
Forcefieldmultiple
Molecule ID701647
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 Time0:02:02 (hh:mm:ss)

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