FormicamycinJ | C30H26Cl4O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PFR8
FormulaC30H26Cl4O8
IUPAC InChI Key
TVYNBNZEEHEPOX-XHDOVSQSSA-N
IUPAC InChI
InChI=1S/C30H26Cl4O8/c1-10-17(13(40-4)9-15(42-6)21(10)31)11-7-14(41-5)22(32)12-8-16-29(2,3)20-19(25(35)24(34)26(36)23(20)33)28(38)30(16,39)27(37)18(11)12/h7,9,16,35-36,39H,8H2,1-6H3/t16-,30-/m1/s1
IUPAC Name
Common NameFormicamycinJ
Canonical SMILES (Daylight)
COc1cc(c2C(=O)[C@]3(O)[C@@H](C(C)(C)c4c(C3=O)c(c(c(c4Cl)O)Cl)O)Cc2c1Cl)c1c(C)c(c(cc1OC)OC)Cl
Number of atoms68
Net Charge0
Forcefieldmultiple
Molecule ID366433
ChemSpider ID58825823
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:08:26 (hh:mm:ss)

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