C88H40O16 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)O0I7
FormulaC88H40O16
IUPAC InChI Key
ADBLRAAMJAGHQE-SOQHSMCBSA-N
IUPAC InChI
InChI=1S/C88H40O16/c1-9-97-69(89)85(70(90)98-10-2)77-53-31-23-17-18-24-19(23)22-29-37(31)55(77)43-47-63-49-45-57-39-27-20(25(17)33(53)35(27)59(45)80(63,77)85)21-26(18)34-36-28(21)40(39)58-46-50-64-48-44-56-38(32(24)54(34)78(56)81(64,60(36)46)86(78,71(91)99-11-3)72(92)100-12-4)30(22)42-41(29)61(43)82-65(47)51-52(66(48)83(82,62(42)44)88(82,75(95)103-15-7)76(96)104-16-8)68(50)84(67(49)51)79(57,58)87(84,73(93)101-13-5)74(94)102-14-6/h9-16H2,1-8H3/t77-,78+,79+,80+,81-,82+,83-,84-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)C1(C(=O)OCC)[C@]23[C@@]41c1c5c6c4c4c7c2c2c8c3c3c1c1[C@@]9%10c3c3c8c8c%11c2c2c7[C@@]7%12c4c4c6[C@]6%13[C@]%14(c5c1c1c%14c5c%14c%13c4c4[C@@]7(C%12(C(=O)OCC)C(=O)OCC)c7c2c%11c2c%11c8c3c3[C@@]9(C%10(C(=O)OCC)C(=O)OCC)c1c1c3c%11c3c2c7c4c%14c3c51)C6(C(=O)OCC)C(=O)OCC
Number of atoms144
Net Charge0
Forcefieldmultiple
Molecule ID335506
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time0:34:49 (hh:mm:ss)

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