C65H84O32 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_UJU
FormulaC65H84O32
IUPAC InChI Key
CKZVIHWAGLXBMG-QHTPNNRLSA-N
IUPAC InChI
InChI=1S/C65H100O32/c1-50(2,34(66)67)19-52(5,36(70)71)21-54(7,38(74)75)23-56(9,40(78)79)25-58(11,42(82)83)27-60(13,44(86)87)29-62(15,46(90)91)31-64(17,48(94)95)33-65(18,49(96)97)32-63(16,47(92)93)30-61(14,45(88)89)28-59(12,43(84)85)26-57(10,41(80)81)24-55(8,39(76)77)22-53(6,37(72)73)20-51(3,4)35(68)69/h19-33H2,1-18H3,(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(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)(H,96,97)/t52-,53-,54-,55+,56+,57+,58-,59-,60+,61+,62-,63-,64+,65+/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)(C[C@](C(=O)O)(C[C@](C(=O)O)(CC(C(=O)O)(C)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)(C[C@@](C(=O)O)(C[C@](C(=O)O)(CC(C(=O)O)(C)C)C)C)C)C)C)C)C)C
Number of atoms181
Net Charge-16
Forcefieldmultiple
Molecule ID16266
Visibility Public
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Processing Information

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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 Time1:00:16 (hh:mm:ss)

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