C49H64O24 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_UI9
FormulaC49H64O24
IUPAC InChI Key
CRTBOBVZJQEHSY-BDOUSTGZSA-N
IUPAC InChI
InChI=1S/C49H76O24/c1-38(2,26(50)51)15-40(5,28(54)55)17-42(7,30(58)59)19-44(9,32(62)63)21-46(11,34(66)67)23-48(13,36(70)71)25-49(14,37(72)73)24-47(12,35(68)69)22-45(10,33(64)65)20-43(8,31(60)61)18-41(6,29(56)57)16-39(3,4)27(52)53/h15-25H2,1-14H3,(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)/t40-,41-,42+,43+,44-,45-,46+,47+,48-,49-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@](C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(CC(C(=O)O)(C)C)C)C)C)C)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(CC(C(=O)O)(C)C)C)C)C)C)C)C
Number of atoms137
Net Charge-12
Forcefieldmultiple
Molecule ID16209
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:24:17 (hh:mm:ss)

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