C60H77O30 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)X307
FormulaC60H77O30
IUPAC InChI Key
GVSBAEHRFBYWAJ-UIPHILGTSA-N
IUPAC InChI
InChI=1S/C60H92O30/c1-31(32(61)62)17-48(4,34(65)66)19-50(6,36(69)70)21-52(8,38(73)74)23-54(10,40(77)78)25-56(12,42(81)82)27-58(14,44(85)86)29-60(16,46(89)90)30-59(15,45(87)88)28-57(13,43(83)84)26-55(11,41(79)80)24-53(9,39(75)76)22-51(7,37(71)72)20-49(5,35(67)68)18-47(2,3)33(63)64/h31H,17-30H2,1-16H3,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)/t31-,48-,49+,50+,51-,52-,53+,54+,55-,56-,57+,58+,59-,60-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](C(=O)O)C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(CC(C(=O)O)(C)C)C)C)C)C)C)C)C)C)C)C)C)C)C
Number of atoms167
Net Charge-15
Forcefieldmultiple
Molecule ID624988
Visibility Public
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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
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Current Processing StateCompleted
Total Processing Time0:09:02 (hh:mm:ss)

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