C25H41O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EDIE
FormulaC25H41O4
IUPAC InChI Key
FFRRRORQFBLEJM-GXACPUAJSA-N
IUPAC InChI
InChI=1S/C25H42O4/c1-15(5-8-22(28)29)18-6-7-19-24(3)11-9-16-13-17(26)10-12-23(16,2)20(24)14-21(27)25(18,19)4/h15-21,26-27H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20-,21+,23+,24+,25-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@]1([C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C)C
Number of atoms70
Net Charge-1
Forcefieldmultiple
Molecule ID547175
ChEMBL ID 1208257
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time34 days, 22:59:59 (hh:mm:ss)

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