C61H64O40 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)EPCG
FormulaC61H64O40
IUPAC InChI Key
AOBFPTFMYZLVAF-YZSAQYMHSA-N
IUPAC InChI
InChI=1S/C61H84O40/c1-22(42(62)63)3-24(44(66)67)5-26(46(70)71)7-28(48(74)75)9-30(50(78)79)11-32(52(82)83)13-34(54(86)87)15-36(56(90)91)17-38(58(94)95)19-40(60(98)99)21-41(61(100)101)20-39(59(96)97)18-37(57(92)93)16-35(55(88)89)14-33(53(84)85)12-31(51(80)81)10-29(49(76)77)8-27(47(72)73)6-25(45(68)69)4-23(2)43(64)65/h22-41H,3-21H2,1-2H3,(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)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)/t22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34-,35+,36-,37+,38-,39+,40-,41+/m1/s1
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[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 atoms165
Net Charge-20
Forcefieldmultiple
Molecule ID26188
Visibility Public
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Processing Information

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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 Time1:58:14 (hh:mm:ss)

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