4b,27-Dihydroxy-1-oxo-5b,6b-epoxywitha-2,24-dienolide | C28H38O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Y887
FormulaC28H38O6
IUPAC InChI Key
DBRXOUCRJQVYJQ-CKNDUULBSA-N
IUPAC InChI
InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1
IUPAC Name
Common Name4b,27-Dihydroxy-1-oxo-5b,6b-epoxywitha-2,24-dienolide
Canonical SMILES (Daylight)
OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)C
Number of atoms72
Net Charge0
Forcefieldmultiple
Molecule ID568889
ChemSpider ID233064
ChEMBL ID 517080
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:

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

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time0:03:08 (hh:mm:ss)

Other conformers for this molecule (1-7 of 7)

Compare All Topologies (8)RMSD Matrix (8)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
369308 C28H38O6 - 72 0 ATB N/A Compare with
567915 C28H38O6 - 72 0 ATB N/A Compare with
26144 C28H38O6 - 72 0 ATB N/A Compare with
364434 C28H38O6 - 72 0 ATB N/A Compare with
460965 C28H38O6 - 72 0 ATB N/A Compare with
585548 C28H38O6 - 72 0 ATB N/A Compare with
25287 C28H38O6 - 72 0 ATB N/A Compare with
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Similar compounds (1-9 of 9)

Molid  Formula  Iupac  Atoms  Charge  Curation 
369308 C28H38O6 - 72 0 ATB
26144 C28H38O6 - 72 0 ATB
585548 C28H38O6 - 72 0 ATB
364434 C28H38O6 - 72 0 ATB
25287 C28H38O6 - 72 0 ATB
567915 C28H38O6 - 72 0 ATB
460965 C28H38O6 - 72 0 ATB
567799 C28H2O6 - 36 0 Error
460250 C28H2O6 - 36 -1 Error
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