C61H84O60 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NXDJ
FormulaC61H84O60
IUPAC InChI Key
VUVVZVWFJUXJBD-LUYHNYAOSA-N
IUPAC InChI
InChI=1S/C61H84O60/c62-4-2-103-25(43(83)84)3(5(4)63)1-104-53-17(75)8(66)26(35(114-53)45(87)88)106-55-19(77)10(68)28(37(116-55)47(91)92)108-57-21(79)12(70)30(39(118-57)49(95)96)110-59-23(81)14(72)32(41(120-59)51(99)100)112-61-24(82)15(73)33(42(121-61)52(101)102)111-60-22(80)13(71)31(40(119-60)50(97)98)109-58-20(78)11(69)29(38(117-58)48(93)94)107-56-18(76)9(67)27(36(115-56)46(89)90)105-54-16(74)6(64)7(65)34(113-54)44(85)86/h3-42,53-82H,1-2H2,(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)/t3-,4-,5-,6-,7-,8-,9+,10+,11-,12+,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23+,24+,25-,26+,27-,28+,29-,30+,31-,32+,33+,34-,35-,36-,37+,38-,39+,40-,41+,42+,53-,54-,55+,56+,57+,58-,59+,60-,61+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]([C@@H]([C@@H]2O)O)O[C@@H]2[C@H](O[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2C(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@H]([C@H]([C@@H]1O[C@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O)O)O
Number of atoms205
Net Charge0
Forcefieldmultiple
Molecule ID33875
Visibility Public
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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
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Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time3:03:12 (hh:mm:ss)

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