C27H11O15 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)P8DS
FormulaC27H11O15
IUPAC InChI Key
NPMISSRZJYIZNR-KEDMASJLSA-N
IUPAC InChI
InChI=1S/C27H30O15/c1-7-17(32)21(36)23(38)27(40-7)16-20(35)15(26-24(39)22(37)18(33)13(6-28)42-26)19(34)14-11(31)5-12(41-25(14)16)8-2-3-9(29)10(30)4-8/h2-5,7,13,17-18,21-24,26-30,32-39H,6H2,1H3/t7-,13+,17-,18+,21+,22-,23+,24+,26-,27-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O
Number of atoms53
Net Charge1
Forcefieldmultiple
Molecule ID1960757
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:12:03 (hh:mm:ss)

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