C40H43O26 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_UNQ
FormulaC40H43O26
IUPAC InChI Key
YALBTYMINHYUKM-CNTRIKGOSA-N
IUPAC InChI
InChI=1S/C40H56O26/c1-15(28(41)42)3-17(30(45)46)5-19(32(49)50)7-21(34(53)54)9-23(36(57)58)11-25(38(61)62)13-27(40(65)66)14-26(39(63)64)12-24(37(59)60)10-22(35(55)56)8-20(33(51)52)6-18(31(47)48)4-16(2)29(43)44/h15-27H,3-14H2,1-2H3,(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)(H,63,64)(H,65,66)/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
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[C@@H](C(=O)O)C[C@H](C(=O)O)C
Number of atoms109
Net Charge-13
Forcefieldmultiple
Molecule ID16406
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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Data

Current Processing StateCompleted
Total Processing Time0:24:11 (hh:mm:ss)

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