C61H88O24 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_UEA
FormulaC61H88O24
IUPAC InChI Key
GTNWQMULUNTRBM-MWTMELGDSA-N
IUPAC InChI
InChI=1S/C61H100O24/c1-15-50(13,38(62)63)27-52(17-3,40(66)67)29-54(19-5,42(70)71)31-56(21-7,44(74)75)33-58(23-9,46(78)79)35-60(25-11,48(82)83)37-61(26-12,49(84)85)36-59(24-10,47(80)81)34-57(22-8,45(76)77)32-55(20-6,43(72)73)30-53(18-4,41(68)69)28-51(14,16-2)39(64)65/h15-37H2,1-14H3,(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)/t50-,51-,52-,53-,54+,55+,56-,57-,58+,59+,60-,61-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[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)CC)CC)CC)CC)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)CC)CC)CC)CC)CC
Number of atoms173
Net Charge-12
Forcefieldmultiple
Molecule ID16066
Visibility Public
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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 Time0:46:13 (hh:mm:ss)

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