C45H62O30 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)E9JT
FormulaC45H62O30
IUPAC InChI Key
ATQWZWZVASXCPW-OEEHDOTQSA-N
IUPAC InChI
InChI=1S/C45H62O30/c1-17(32(48)49)4-19(34(52)53)6-21(36(56)57)8-23(38(60)61)10-25(40(64)65)12-27(42(68)69)14-29(44(72)73)16-30(45(74)75)15-28(43(70)71)13-26(41(66)67)11-24(39(62)63)9-22(37(58)59)7-20(35(54)55)5-18(33(50)51)2-3-31(46)47/h17-30H,2-16H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)/t17-,18+,19+,20+,21-,22+,23-,24+,25-,26-,27+,28+,29-,30-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CC[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C
Number of atoms137
Net Charge0
Forcefieldmultiple
Molecule ID701621
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
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Current Processing StateCompleted
Total Processing Time0:34:05 (hh:mm:ss)

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