C75O20 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)AEAV
FormulaC75O20
IUPAC InChI Key
GWGCZGDSWKUUHF-MIWVJRHHSA-N
IUPAC InChI
InChI=1S/C75H10O20/c76-51(77)71(52(78)79)61-31-7-3-1-2-5-9(7)33(61)17-21-41-25-26-42-22-18-34-10(6(2)14-13(5)37(17)65(41)66(42,38(14)18)74(65,57(88)89)58(90)91)8-4(1)12-11(3)35-15(31)19-39-23-24-40-20-16(36(12)64(40)63(35,39)73(64,55(84)85)56(86)87)32(8)62(34)68(72(62,53(80)81)54(82)83)44(20)28-30(46(22)68)50(26)70-49(25)29-27(43(19)67(61,71)45(21)29)47(23)69(70,48(24)28)75(70,59(92)93)60(94)95/h(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)/t61-,62+,63-,64+,65+,66-,67+,68-,69+,70-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)C1(C(=O)O)[C@]23[C@@]41c1c5c6c3c3c7c2c2c8c4c4c1c1c9c5[C@@]5%10c6c6c3[C@]3%11[C@]%12(c7c7c2[C@@]2%13c8c8c4[C@]4%14[C@@]1(c1c9c9[C@]5(C%10(C(=O)O)C(=O)O)c5c6c%11c6c%10c%12c7c7[C@]2(C%13(C(=O)O)C(=O)O)c2c8c%14c8c1c1c9c5c6c5c%10c7c2c8c15)C4(C(=O)O)C(=O)O)C3(C(=O)O)C(=O)O
Number of atoms95
Net Charge-10
Forcefieldmultiple
Molecule ID335513
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time0:11:19 (hh:mm:ss)

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