C103H208O42 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VXHF
FormulaC103H208O42
IUPAC InChI Key
TWLSKMNURUWRSH-JQKPWLTJSA-N
IUPAC InChI
InChI=1S/C103H208O42/c1-83(105)62-128-88(6)67-132-92(10)71-136-96(14)75-140-100(18)79-144-101(19)80-141-97(15)76-137-93(11)72-133-89(7)68-129-85(3)63-124-57-56-121-51-50-118-45-44-115-39-38-112-33-32-111-35-37-113-40-42-116-46-48-119-52-54-122-58-60-126-84(2)64-125-65-86(4)130-69-90(8)134-73-94(12)138-77-98(16)142-81-102(20)145-82-103(21)143-78-99(17)139-74-95(13)135-70-91(9)131-66-87(5)127-61-59-123-55-53-120-49-47-117-43-41-114-36-34-110-31-30-109-29-28-108-27-26-107-25-24-106-23-22-104/h83-105H,22-82H2,1-21H3/t83-,84+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO[C@H](CO[C@H](CO[C@H](CO[C@H](CO[C@H](CO[C@H](CO[C@H](CO[C@H](CO[C@H](CO[C@H](COC[C@H](OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC[C@@H](OC[C@@H](OC[C@@H](OC[C@@H](OC[C@@H](OC[C@@H](OC[C@@H](OC[C@@H](OC[C@@H](OC[C@@H](O)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C
Number of atoms353
Net Charge0
Forcefieldmultiple
Molecule ID2052162
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:38:55 (hh:mm:ss)

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