C30H50O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DFMO
FormulaC30H50O5
IUPAC InChI Key
IHRIPIGBSGFENE-JRKAGRPMSA-N
IUPAC InChI
InChI=1S/C30H52O5/c1-25(2)21(33)10-12-27(5)17-9-13-28(6)24(30(8)14-11-22(35-30)26(3,4)34)20(32)16-29(28,7)18(17)15-19(31)23(25)27/h17-24,31-34H,9-16H2,1-8H3/t17-,18+,19+,20+,21+,22+,23-,24-,27+,28-,29-,30-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@H]1C[C@]2([C@]([C@@H]1[C@@]1(C)CC[C@H](O1)C(O)(C)C)(C)CC[C@@H]1[C@@H]2C[C@H](O)[C@H]2[C@@]1(C)CC[C@@H](C2(C)C)O)C
Number of atoms85
Net Charge0
Forcefieldmultiple
Molecule ID613255
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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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:

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

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:03:05 (hh:mm:ss)

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