C66H2NO6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XO07
FormulaC66H2NO6
IUPAC InChI Key
GFCHTRVGPSWUEM-MSUVKBDKSA-N
IUPAC InChI
InChI=1S/C66H7NO6/c68-2(69)1-67-61(63(70)71)65-57-49-41-31-21-13-5-3-4-7-11-9(5)17-25-19(11)29-23-15(7)16-8(4)12-10-6(3)14(13)22-28-18(10)26-20(12)30-24(16)34-33(23)43-37(29)47-39(25)45(35(41)27(17)21)53(57)55(47)59-51(43)52-44(34)38(30)48-40(26)46-36(28)42(32(22)31)50(49)58(65)54(46)56(48)60(52)66(59,65)62(67)64(72)73/h61-62H,1H2,(H,68,69)(H,70,71)(H,72,73)/t61-,62?,65-,66+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]=C(CN1[C@H](C(=[O-])O)[C@]23[C@@]4([C@@H]1C(=[O-])O)c1c5c6c4c4c7c2c2c8c3c3c1c1c9c3c3c8c8c%10c2c2c7c7c4c4c6c6c%11c5c1c1c%11c5c%11c6c4c4c7c6c2c%10c2c7c8c3c3c9c1c1c3c7c3c2c6c4c%11c3c51)O
Number of atoms75
Net Charge-3
Forcefieldmultiple
Molecule ID30132
Visibility Public
Molecule Tags

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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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Current Processing StateCompleted
Total Processing Time4:33:33 (hh:mm:ss)

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