C60H20O20 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)2VLG
FormulaC60H20O20
IUPAC InChI Key
CJHHAXRRXSJEKL-JTEPKOQHSA-N
IUPAC InChI
InChI=1S/C60H22O20/c61-41-21-11-1-2-4-5-3(1)13-24-22(11)42(41,62)48(68)32-17-7-6-8-10-9(7)19-36-34(17)54(48,74)44(24,64)46(66)26(13)28-15(5)30-29-14(4)27-25-12(2)23(21)43(63)45(25,65)55(75)35(33-16(6)31(32)47(41,67)53(33,43)73)18(8)37-39-20(10)40-38(19)58(78,56(36,46)76)50(28,70)52(30,72)60(40,80)59(39,79)51(29,71)49(27,69)57(37,55)77/h21,23,61-80H/t21-,23+,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@]12c3c4c5[C@]2(O)[C@]2([C@H]6[C@H]7[C@]1(O)[C@]1([C@]8(c3c3c9c4c4c%10c5[C@]5([C@]2(O)c2c6c6c%11c7c1c1[C@]7([C@@]8(c3c3c8c9c4c4c9c%10[C@]5(O)[C@]5(c2c2c6c6c%11c1c1[C@@]7([C@]3(O)[C@]3(c8c4[C@]4([C@@]9([C@@]5(c2c2c6c1[C@@]3([C@@]42O)O)O)O)O)O)O)O)O)O)O)O)O)O
Number of atoms100
Net Charge0
Forcefieldmultiple
Molecule ID568934
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time0:05:09 (hh:mm:ss)

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