C30H48O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YBEO
FormulaC30H48O3
IUPAC InChI Key
USGWNZHHTABDDB-FESLFCMHSA-N
IUPAC InChI
InChI=1S/C30H50O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h18-24,31H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,23-,24-,27+,28-,29-,30-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H]1CC[C@@]2([C@H]([C@@H]1C)[C@@H]1CC[C@@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@H]1[C@]3(C)CC[C@H](C1(C)C)O)C(=O)O
Number of atoms81
Net Charge0
Forcefieldmultiple
Molecule ID302853
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time0:10:03 (hh:mm:ss)

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