C66H118N3O27P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)N8NU
FormulaC66H118N3O27P
IUPAC InChI Key
XRRYTJWTFUMAJJ-YXLWXPJJSA-N
IUPAC InChI
InChI=1S/C66H118N3O27P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38-49(72)88-44-46(91-50(73)39-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)45-90-97(85,86)89-43-41-68-48(71)37-34-33-36-47(70)67-40-35-42-87-63-51(69-66(83)84)52(74)59(62(82)96-63)93-65-57(79)58(56(78)61(81)95-65)92-64-55(77)53(75)54(76)60(80)94-64/h17-20,46,51-65,69,74-82H,3-16,21-45H2,1-2H3,(H,67,70)(H,68,71)(H,83,84)(H,85,86)/b19-17-,20-18-/t46-,51+,52+,53-,54-,55+,56-,57-,58-,59+,60-,61-,62-,63-,64+,65+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCCNC(=O)CCCCC(=O)NCCCO[C@@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1NC(=O)O)O)O[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O)O)O)COC(=O)CCCCCCC/C=C\CCCCCCCC
Number of atoms215
Net Charge0
Forcefieldmultiple
Molecule ID51922
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time0:51:14 (hh:mm:ss)

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