C71H11O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4XF0
FormulaC71H11O2
IUPAC InChI Key
DMVWIGWUYPZNKM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C71H12O2/c72-10(73)7-4-8-71(9-5-2-1-3-6-9)69-65-58-51-39-31-22-13-11-12-14-17(13)26-33(31)41-42-34(26)32-23(14)25-21-16(12)19-18-15(11)20-24(22)37(39)45-43-29(20)27(18)35-36-28(19)30(21)44-46-38(25)40(32)52-54(42)63(62(65)53(41)51)66-59(52)57(46)61-50(44)48(36)55-47(35)49(43)60(56(45)58)67(69)64(55)68(61)70(66)71/h1-3,5-6H,4,7-8H2,(H,72,73)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]=C(CCCC1(c2ccccc2)c2c3c4c5c6c2c2c7c8c1c1c3c3c9c4c4c5c5c%10c6c2c2c6c7c7c8c8c1c1c3c3c9c9c4c4c5c5c%10c2c2c6c6c7c7c8c1c1c3c3c9c4c4c5c2c2c6c7c1c3c42)O
Number of atoms84
Net Charge-1
Forcefieldmultiple
Molecule ID250504
ChemSpider ID17329659
Visibility Public
Molecule Tags

Format

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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 Time0:05:47 (hh:mm:ss)

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