C38H42O24 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)20TQ
FormulaC38H42O24
IUPAC InChI Key
PFUFAWUHVPYIPR-ZPZMRHIFSA-N
IUPAC InChI
InChI=1S/C38H54O24/c1-3-16(28(41)42)5-18(30(45)46)7-20(32(49)50)9-22(34(53)54)11-24(36(57)58)13-26(38(61)62)14-25(37(59)60)12-23(35(55)56)10-21(33(51)52)8-19(31(47)48)6-17(29(43)44)4-15(2)27(39)40/h15-26H,3-14H2,1-2H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/t15-,16+,17-,18+,19-,20+,21-,22+,23-,24+,25-,26+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C
Number of atoms104
Net Charge-12
Forcefieldmultiple
Molecule ID226104
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:19:09 (hh:mm:ss)

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