C60H20O20 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZIBI
FormulaC60H20O20
IUPAC InChI Key
LBWLVZYTGHVLCS-BYIOPISXSA-N
IUPAC InChI
InChI=1S/C60H52O20/c61-41-1-2-18-11-12-20-4-3-19-10-9(17(1)57(19,77)58(18,20)78)49(69)29(41)30-43(63)5-6-22-15-16-24-8-7-23-14-13(21(5)59(23,79)60(22,24)80)52(30,72)37(49)38-50(10,70)33-34(55(14,38)75)47(7,67)28-27(45(3,33)65)46(4,66)35-36(48(8,28)68)56(16,76)40(53(12,35)73)39-51(11,71)31-32(54(15,39)74)44(6,64)26(43)25(41)42(2,31)62/h1-28,37-40,61-80H/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+,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@]12[C@H]3[C@H]4[C@]5([C@@H]2[C@H]2[C@]6([C@H]7[C@@H]1[C@]1([C@H]8[C@@H]3[C@]3([C@]9([C@@H]4[C@H]4[C@]%10([C@@H]5[C@H]5[C@]2(O)[C@H]2[C@@H]6[C@H]6[C@H]%11[C@@]7([C@@H]1[C@H]1[C@]7([C@@H]8[C@@H]3[C@H]3[C@H]8[C@@H]9[C@@H]4[C@]4([C@H]9[C@@H]%10[C@@]5([C@H]5[C@@H]2[C@]2([C@@]6([C@H]6[C@@H]%11[C@]1(O)[C@H]1[C@@H]7[C@]3(O)[C@H]3[C@@]8([C@@H]4[C@H]4[C@@]9([C@@H]5[C@@H]2[C@H]2[C@@H]6[C@@]1([C@@H]3[C@@]42O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O
Number of atoms100
Net Charge0
Forcefieldmultiple
Molecule ID569154
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 Time0:11:13 (hh:mm:ss)

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