C53H69O26 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_UJ3
FormulaC53H69O26
IUPAC InChI Key
DYXWFZUYDSIVPQ-FINHPTLPSA-N
IUPAC InChI
InChI=1S/C53H82O26/c1-41(2,28(54)55)16-43(5,30(58)59)18-45(7,32(62)63)20-47(9,34(66)67)22-49(11,36(70)71)24-51(13,38(74)75)26-53(15,40(78)79)27-52(14,39(76)77)25-50(12,37(72)73)23-48(10,35(68)69)21-46(8,33(64)65)19-44(6,31(60)61)17-42(3,4)29(56)57/h16-27H2,1-15H3,(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)(H,76,77)(H,78,79)/t43-,44+,45+,46-,47-,48+,49+,50-,51-,52+,53+
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)(C[C@](C(=O)O)(CC(C(=O)O)(C)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 atoms148
Net Charge-13
Forcefieldmultiple
Molecule ID16239
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 Time0:30:12 (hh:mm:ss)

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