C55H70O44 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IP2U
FormulaC55H70O44
IUPAC InChI Key
NYCWLOLDIVDMGB-WYKNNRPVSA-N
IUPAC InChI
InChI=1S/C55H70O44/c1-24(12-56)89-46(69)26(3)91-48(71)28(5)93-50(73)30(7)95-52(75)32(9)97-54(77)34(11)99-55(78)33(10)98-53(76)31(8)96-51(74)29(6)94-49(72)27(4)92-47(70)25(2)90-45(68)23-88-44(67)22-87-43(66)21-86-42(65)20-85-41(64)19-84-40(63)18-83-39(62)17-82-38(61)16-81-37(60)15-80-36(59)14-79-35(58)13-57/h24-34,56-57H,12-23H2,1-11H3/t24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H](OC(=O)[C@@H](OC(=O)[C@@H](OC(=O)[C@@H](OC(=O)[C@@H](OC(=O)[C@@H](OC(=O)[C@@H](OC(=O)[C@@H](OC(=O)[C@@H](OC(=O)[C@@H](OC(=O)[C@@H](OC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)CO)C)C)C)C)C)C)C)C)C)C)C
Number of atoms169
Net Charge0
Forcefieldmultiple
Molecule ID363463
Visibility Public
Molecule Tags

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:22:11 (hh:mm:ss)

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