C70H130N2O24P2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typelipid
Residue Name (RNME)Z267
FormulaC70H130N2O24P2
IUPAC InChI Key
WNQXOUOZTTVUPR-GGQKVUGWSA-N
IUPAC InChI
InChI=1S/C70H132N2O24P2/c1-6-11-16-21-25-27-31-36-41-46-60(78)90-53(43-38-33-28-23-18-13-8-3)48-59(77)72-63-67(94-61(79)47-52(74)42-37-32-20-15-10-5)66(95-97(83,84)85)56(50-73)92-69(63)89-51-57-64(80)65(81)62(70(93-57)96-98(86,87)88)71-58(76)49-54(44-39-34-29-24-19-14-9-4)91-68(82)55(75)45-40-35-30-26-22-17-12-7-2/h52-57,62-67,69-70,73-75,80-81H,6-51H2,1-5H3,(H,71,76)(H,72,77)(H2,83,84,85)(H2,86,87,88)/t52-,53-,54-,55+,56-,57-,62-,63-,64-,65-,66-,67-,69-,70-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCC(=O)O[C@@H](CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@@H]([C@H]([C@@H]2O)O)NC(=O)C[C@H](OC(=O)[C@H](CCCCCCCCCC)O)CCCCCCCCC)O[C@@H]([C@H]([C@@H]1OC(=O)C[C@@H](CCCCCCC)O)OP(=O)(O)O)CO)CCCCCCCCC
Number of atoms228
Net Charge-2
Forcefieldmultiple
Molecule ID302621
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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Current Processing StateCompleted
Total Processing Time1:16:12 (hh:mm:ss)

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