C68H68N6O14 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F1Z6
FormulaC68H68N6O14
IUPAC InChI Key
XDBCGPVRCACLST-WKKVWOBLSA-N
IUPAC InChI
InChI=1S/C68H68N6O14/c1-11-63(77)69-43-21-57-59(23-45(43)71-65(79)13-3)85-53-29-55-41-19-39(53)32(8)37-17-35(49(75)27-51(37)83-57)31(7)36-18-38-33(9)40-20-42(34(41)10)56(88-62-26-48(74-68(82)16-6)47(25-61(62)87-55)73-67(81)15-5)30-54(40)86-60-24-46(72-66(80)14-4)44(70-64(78)12-2)22-58(60)84-52(38)28-50(36)76/h17-34,75-76H,11-16H2,1-10H3,(H,69,77)(H,70,78)(H,71,79)(H,72,80)(H,73,81)(H,74,82)/t31-,32+,33-,34+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC(=O)Nc1cc2Oc3cc4Oc5cc(NC(=O)CC)c(cc5Oc5c6[C@H](c4cc3[C@H](c3c(Oc2cc1NC(=O)CC)cc1Oc2cc(NC(=O)CC)c(cc2Oc2c([C@@H](c1c3)C)cc([C@H](c(c6)c(c5)O)C)c(c2)O)NC(=O)CC)C)C)NC(=O)CC
Number of atoms156
Net Charge0
Forcefieldmultiple
Molecule ID2051391
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:30:06 (hh:mm:ss)

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