C158H258N2O24 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1D29
FormulaC158H258N2O24
IUPAC InChI Key
MKWIZXQVPXMAIA-GAODFCHJSA-N
IUPAC InChI
InChI=1S/C158H258N2O24/c1-32-34-36-38-40-42-44-45-47-49-51-53-55-57-129(162)175-79-77-160-131(164)102(84-106(137(170)181-124-95-115-63-72-155(124,28)146(115,15)16)88-109(140(173)184-127-98-118-66-75-158(127,31)149(118,21)22)89-107(138(171)182-125-96-116-64-73-156(125,29)147(116,17)18)85-103(134(167)178-121-92-112-60-69-152(121,25)143(112,9)10)81-100(4)133(166)177-120-91-111-59-68-151(120,24)142(111,7)8)83-105(136(169)180-123-94-114-62-71-154(123,27)145(114,13)14)87-108(139(172)183-126-97-117-65-74-157(126,30)148(117,19)20)86-104(135(168)179-122-93-113-61-70-153(122,26)144(113,11)12)82-101(80-99(3)132(165)176-119-90-110-58-67-150(119,23)141(110,5)6)130(163)159-76-78-174-128(161)56-54-52-50-48-46-43-41-39-37-35-33-2/h99-127H,32-98H2,1-31H3,(H,159,163)(H,160,164)/t99-,100-,101-,102+,103-,104-,105-,106+,107-,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,150-,151-,152-,153-,154-,155-,156-,157-,158-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCC(=O)OCCNC(=O)[C@H](C[C@H](C(=O)O[C@H]1C[C@H]2C([C@]1(C)CC2)(C)C)C[C@H](C(=O)O[C@H]1C[C@H]2C([C@]1(C)CC2)(C)C)C[C@H](C(=O)O[C@H]1C[C@H]2C([C@]1(C)CC2)(C)C)C[C@H](C(=O)O[C@H]1C[C@H]2C([C@]1(C)CC2)(C)C)C[C@H](C(=O)O[C@H]1C[C@H]2C([C@]1(C)CC2)(C)C)C)C[C@@H](C(=O)O[C@H]1C[C@H]2C([C@]1(C)CC2)(C)C)C[C@@H](C(=O)O[C@H]1C[C@H]2C([C@]1(C)CC2)(C)C)C[C@H](C(=O)O[C@H]1C[C@H]2C([C@]1(C)CC2)(C)C)C[C@H](C(=O)NCCOC(=O)CCCCCCCCCCCCC)C[C@H](C(=O)O[C@H]1C[C@H]2C([C@]1(C)CC2)(C)C)C
Number of atoms442
Net Charge0
Forcefieldmultiple
Molecule ID719248
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 Time13:12:06 (hh:mm:ss)

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