C63H2O4Na | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GGMF
FormulaC63H2O4Na
IUPAC InChI Key
IAGXIMHYTIRLFR-JZKHBDPSSA-L
IUPAC InChI
InChI=1S/C63H2O4.2Na/c64-59(65)63(60(66)67)61-55-47-39-29-19-11-3-1-2-5-9-7(3)15-23-17(9)27-21-13(5)14-6(2)10-8-4(1)12(11)20-26-16(8)24-18(10)28-22(14)32-31(21)41-35(27)45-37(23)43(33(39)25(15)19)51(55)53(45)57-49(41)50-42(32)36(28)46-38(24)44-34(26)40(30(20)29)48(47)56(61)52(44)54(46)58(50)62(57,61)63;;/h(H,64,65)(H,66,67);;/q;2*+1/p-2/t61-,62+;;
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[Na]OC(=O)C1(C(=O)O[Na])[C@]23c4c5c6c7c8c4c4c2c2c9c%10c4c4c8c8c%11c%12c%13c%14c%11c4c%10c4c%14c%10c%11c%13c%13c%14c%12c(c78)c7c6c6c8c(c%147)c7c%13c%11c%11c%12c%10c4c9c4c2c2c9c(c%124)c%11c7c8c9c(c56)[C@@]132
Number of atoms69
Net Charge0
Forcefieldmultiple
Molecule ID329235
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 Time0:24:35 (hh:mm:ss)

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