C60H24O24 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L1BF
FormulaC60H24O24
IUPAC InChI Key
VMJZECPUYGDZIA-ZRYZSURMSA-N
IUPAC InChI
InChI=1S/C60H30O24/c61-37-25-15-7-3-1-2-5-9(7)17-19(15)33-45(37,69)57(81)49(73)35-36-51(75)55(79)43(67)31-23(27(17)39(43,63)47(33,71)59(51,57)83)13(5)14-6(2)10-8-4(1)12-11(3)21(25)29-30-22(12)26-16(8)20-18(10)28-24(14)32(31)44(68)40(28,64)48(72)34(20)46(70)38(26,62)42(30,66)54(78,53(49,77)41(29,37)65)50(35,74)58(46,82)60(48,84)52(36,76)56(44,55)80/h19-20,33-36,61-84H/t19-,20+,33?,34?,35-,36+,37-,38+,39+,40-,41+,42-,43-,44+,45-,46+,47+,48-,49+,50-,51-,52+,53+,54-,55-,56+,57-,58+,59+,60-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@]12c3c4c5c6c7c3c3[C@]1(O)[C@]1(O)[C@@]8([C@@]9(c3c3c7c7c6c6c%10c5c5c4[C@@H]4[C@@]2(O)[C@@]2([C@@]1(O)[C@@H]1[C@@]8(O)[C@@]8([C@@]%11([C@]9([C@H]3c3c7[C@@H]7c6c6c%10c9c5[C@@]5([C@]4([C@@]2(O)[C@@]2([C@H]1[C@@]1([C@@]8(O)[C@@]4([C@H]%11c3c7c3c6c6c9[C@]5([C@@]2(O)[C@@]1(O)[C@@]6([C@]43O)O)O)O)O)O)O)O)O)O)O)O)O)O
Number of atoms108
Net Charge0
Forcefieldmultiple
Molecule ID261901
Visibility Public
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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 Time4:04:45 (hh:mm:ss)

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