C86H132O42 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RWFH
FormulaC86H132O42
IUPAC InChI Key
PIDJSXFWXYIMAY-NMLFIRTMSA-N
IUPAC InChI
InChI=1S/C86H132O42/c1-22-65(88)44-85(107)128-66(23-2)45-86(108)127-64(21)43-84(106)126-63(20)42-83(105)125-62(19)41-82(104)124-61(18)40-81(103)123-60(17)39-80(102)122-59(16)38-79(101)121-58(15)37-78(100)120-57(14)36-77(99)119-56(13)35-76(98)118-55(12)34-75(97)117-54(11)33-74(96)116-53(10)32-73(95)115-52(9)31-72(94)114-51(8)30-71(93)113-50(7)29-70(92)112-49(6)28-69(91)111-48(5)27-68(90)110-47(4)26-67(89)109-46(3)24-25-87/h25,46-66,88H,22-24,26-45H2,1-21H3/t46-,47+,48-,49+,50+,51+,52-,53+,54+,55+,56-,57+,58-,59+,60+,61+,62-,63+,64+,65-,66+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[CH-2](OC(=O)C[C@@H](CC)O)(CC)CC(=O)O[C@H](CC(=O)O[C@H](CC(=O)O[C@@H](CC(=O)O[C@H](CC(=O)O[C@H](CC(=O)O[C@H](CC(=O)O[C@@H](CC(=O)O[C@H](CC(=O)O[C@@H](CC(=O)O[C@H](CC(=O)O[C@H](CC(=O)O[C@H](CC(=O)O[C@@H](CC(=O)O[C@H](CC(=O)O[C@H](CC(=O)O[C@H](CC(=O)O[C@@H](CC(=O)O[C@H](CC(=O)O[C@@H](CC=O)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C
Number of atoms260
Net Charge0
Forcefieldmultiple
Molecule ID700156
Visibility Public
Molecule Tags

Format

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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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Current Processing StateCompleted
Total Processing Time3:28:07 (hh:mm:ss)

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