C60H72O61 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesugar
Residue Name (RNME)QFM3
FormulaC60H72O61
IUPAC InChI Key
SRDZVGROYBHVPN-WPTGTVTRSA-N
IUPAC InChI
InChI=1S/C60H82O61/c61-1-2(62)31(41(82)83)113-52(13(1)73)105-23-4(64)15(75)54(115-33(23)43(86)87)107-25-6(66)17(77)56(117-35(25)45(90)91)109-27-8(68)19(79)58(119-37(27)47(94)95)111-29-10(70)21(81)60(121-39(29)49(98)99)112-30-11(71)20(80)59(120-40(30)50(100)101)110-28-9(69)18(78)57(118-38(28)48(96)97)108-26-7(67)16(76)55(116-36(26)46(92)93)106-24-5(65)14(74)53(114-34(24)44(88)89)104-22-3(63)12(72)51(102)103-32(22)42(84)85/h1-40,51-81,102H,(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)/t1-,2+,3+,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+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]=C([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)O[C@@H]2[C@@H](O[C@H]([C@H]([C@H]2O)O)O)C(=[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)O
Number of atoms193
Net Charge-10
Forcefieldmultiple
Molecule ID20549
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
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 Time3:12:46 (hh:mm:ss)

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