C46H72N2O29 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HRN9
FormulaC46H72N2O29
IUPAC InChI Key
LOBUWPMSUUHXEZ-UEAYLRBASA-N
IUPAC InChI
InChI=1S/C46H72N2O29/c1-2-3-4-5-6-10-13-48(15-21(51)47-17-11-8-7-9-12-17)38(60)34-30(22(52)19(50)16-69-34)71-44-27(57)25(55)32(36(75-44)41(65)66)73-46-29(59)26(56)33(37(77-46)42(67)68)74-45-28(58)24(54)31(35(76-45)40(63)64)72-43-23(53)18(49)14-20(70-43)39(61)62/h17-20,22-37,43-46,49-50,52-59H,2-16H2,1H3,(H,47,51)(H,61,62)(H,63,64)(H,65,66)(H,67,68)/t18-,19+,20-,22+,23-,24-,25-,26+,27+,28+,29-,30-,31+,32+,33-,34-,35-,36-,37-,43-,44-,45-,46+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCN(C(=O)[C@H]1OC[C@H]([C@H]([C@@H]1O[C@H]1O[C@H](C(=O)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@H](C(=O)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C[C@@H]([C@@H]1O)O)C(=O)O)O)O)CC(=O)NC1CCCCC1
Number of atoms149
Net Charge0
Forcefieldmultiple
Molecule ID853324
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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Data

Current Processing StateCompleted
Total Processing Time0:27:48 (hh:mm:ss)

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