C75H132O20 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)THA4
FormulaC75H132O20
IUPAC InChI Key
GOVZWQZNSBEVRO-RIRNUWIWSA-N
IUPAC InChI
InChI=1S/C75H132O20/c1-21-26-31-36-43-71(11,12)66(81)87-49-42-58(88-54(7)77)61(93-68(83)73(15,16)45-38-33-28-23-3)51-62(90-56(9)79)65(95-70(85)75(19,20)47-40-35-30-25-5)52-63(91-57(10)80)64(94-69(84)74(17,18)46-39-34-29-24-4)50-60(89-55(8)78)59(41-48-86-53(6)76)92-67(82)72(13,14)44-37-32-27-22-2/h58-65H,21-52H2,1-20H3/t58-,59+,60-,61+,62-,63-,64+,65+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCC(C(=O)O[C@H]([C@@H](C[C@@H]([C@H](OC(=O)C)CCOC(=O)C(CCCCCC)(C)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)C[C@H]([C@@H](OC(=O)C(CCCCCC)(C)C)C[C@H]([C@@H](OC(=O)C(CCCCCC)(C)C)CCOC(=O)C)OC(=O)C)OC(=O)C)(C)C
Number of atoms227
Net Charge0
Forcefieldmultiple
Molecule ID350954
Visibility Public
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1H NMR Spectrum

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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 Time1:14:05 (hh:mm:ss)

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