C61H79O30 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)_UJ5
FormulaC61H79O30
IUPAC InChI Key
VWBVEXFARPJOPG-ORXFAXISSA-N
IUPAC InChI
InChI=1S/C61H94O30/c1-47(2,32(62)63)18-49(5,34(66)67)20-51(7,36(70)71)22-53(9,38(74)75)24-55(11,40(78)79)26-57(13,42(82)83)28-59(15,44(86)87)30-61(17,46(90)91)31-60(16,45(88)89)29-58(14,43(84)85)27-56(12,41(80)81)25-54(10,39(76)77)23-52(8,37(72)73)21-50(6,35(68)69)19-48(3,4)33(64)65/h18-31H2,1-17H3,(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)/t49-,50-,51+,52+,53-,54+,55+,56-,57-,58+,59+,60-,61-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@@](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(=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
Number of atoms170
Net Charge-15
Forcefieldmultiple
Molecule ID16241
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 Time0:53:13 (hh:mm:ss)

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