255PIF62MS | C73H108O12 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4WD3
FormulaC73H108O12
IUPAC InChI Key
BGYHLZZASRKEJE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C73H108O12/c1-65(2,3)49-33-45(34-50(61(49)78)66(4,5)6)25-29-57(74)82-41-73(42-83-58(75)30-26-46-35-51(67(7,8)9)62(79)52(36-46)68(10,11)12,43-84-59(76)31-27-47-37-53(69(13,14)15)63(80)54(38-47)70(16,17)18)44-85-60(77)32-28-48-39-55(71(19,20)21)64(81)56(40-48)72(22,23)24/h33-40,78-81H,25-32,41-44H2,1-24H3
IUPAC Name
[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
Common Name255PIF62MS
Canonical SMILES (Daylight)
CC(C)(C)c1c(O)c(cc(c1)CCC(=O)OCC(COC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(COC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)COC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C(C)(C)C
Number of atoms193
Net Charge0
Forcefieldmultiple
Molecule ID327346
ChemSpider ID58351
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time0:57:51 (hh:mm:ss)

Similar compounds (1-3 of 3)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
327330 C73H108O12 [3-[3-(3,5-ditert-bu ... 193 0 Error Error
327249 C73H108O12 [3-[3-(3,5-ditert-bu ... 193 0 Error Error
333514 C73H108O12 [3-[3-(3,5-ditert-bu ... 193 0 Error Error
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