C80H72O16 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CV27
FormulaC80H72O16
IUPAC InChI Key
YQSYNRYEWXTPSH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C80H72O16/c1-76(2,51-11-31-61(81)32-12-51)53-15-35-63(36-16-53)89-72(84)91-65-39-19-55(20-40-65)78(5,6)57-23-43-67(44-24-57)93-74(86)95-69-47-27-59(28-48-69)80(9,10)60-29-49-70(50-30-60)96-75(87)94-68-45-25-58(26-46-68)79(7,8)56-21-41-66(42-22-56)92-73(85)90-64-37-17-54(18-38-64)77(3,4)52-13-33-62(34-14-52)88-71(82)83/h11-50,81H,1-10H3,(H,82,83)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Oc1ccc(cc1)C(c1ccc(cc1)OC(=O)Oc1ccc(cc1)C(c1ccc(cc1)OC(=O)O)(C)C)(C)C)Oc1ccc(cc1)C(c1ccc(cc1)OC(=O)Oc1ccc(cc1)C(c1ccc(cc1)OC(=O)Oc1ccc(cc1)C(c1ccc(cc1)O)(C)C)(C)C)(C)C
Number of atoms168
Net Charge0
Forcefieldmultiple
Molecule ID2016758
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time0:16:59 (hh:mm:ss)

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