C47H81O16P2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)N5PT
FormulaC47H81O16P2
IUPAC InChI Key
JUNGBTKNDVCWEU-SOKQBLNPSA-N
IUPAC InChI
InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h11,13,17,19,22,24,28,30,39,42-47,50-53H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43-,44+,45-,46+,47-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O[C@H]1[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]1O)OP(=O)(O)O)O)O
Number of atoms146
Net Charge-3
Forcefieldmultiple
Molecule ID611955
Visibility Public
Molecule Tags

Format

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NMR Parameters

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:19:09 (hh:mm:ss)

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