C72H14O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RAHL
FormulaC72H14O2
IUPAC InChI Key
FIGVSQKKPIKBST-MTIIUDFJSA-N
IUPAC InChI
InChI=1S/C72H14O2/c1-74-11(73)8-5-9-70(10-6-3-2-4-7-10)71-66-58-50-40-30-22-14-12-13-16-20-18(14)26-34-28(20)38-32-24(16)25-17(13)21-19-15(12)23(22)31-37-27(19)35-29(21)39-33(25)43-42(32)52-46(38)56-48(34)54(44(50)36(26)30)62(66)64(56)68-60(52)61-53(43)47(39)57-49(35)55-45(37)51(41(31)40)59(58)67(71)63(55)65(57)69(61)72(68,70)71/h2-4,6-7H,5,8-9H2,1H3/t70-,71-,72+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)CCC[C@]1(c2ccccc2)[C@]23[C@@]41c1c5c6c3c3c7c2c2c8c4c4c1c1c9c5c5c6c6c3c3c%10c7c7c2c2c8c8c4c4c1c1c9c9c5c5c6c3c3c6c%10c7c7c2c2c8c4c4c1c1c9c5c3c3c6c7c2c4c13
Number of atoms88
Net Charge0
Forcefieldmultiple
Molecule ID536884
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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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) 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 Time0:08:07 (hh:mm:ss)

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