C150H262O40 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7FVE
FormulaC150H262O40
IUPAC InChI Key
QPPCXSVRZOSPEH-BAXQTHOISA-N
IUPAC InChI
InChI=1S/C150H262O40/c1-41-51-61-71-83-141(21,22)131(161)172-94-82-113(173-104(12)152)116(183-133(163)143(25,26)85-73-63-53-43-3)96-117(175-106(14)154)125(185-135(165)145(29,30)87-75-65-55-45-5)98-119(177-108(16)156)127(187-137(167)147(33,34)89-77-67-57-47-7)100-121(179-110(18)158)129(189-139(169)149(37,38)91-79-69-59-49-9)102-123(181-112(20)160)130(190-140(170)150(39,40)92-80-70-60-50-10)101-122(180-111(19)159)128(188-138(168)148(35,36)90-78-68-58-48-8)99-120(178-109(17)157)126(186-136(166)146(31,32)88-76-66-56-46-6)97-118(176-107(15)155)124(184-134(164)144(27,28)86-74-64-54-44-4)95-115(174-105(13)153)114(81-93-171-103(11)151)182-132(162)142(23,24)84-72-62-52-42-2/h113-130H,41-102H2,1-40H3/t113-,114+,115-,116+,117-,118-,119-,120-,121-,122-,123-,124+,125+,126+,127+,128+,129+,130+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCC(C(=O)O[C@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@H](OC(=O)C)CCOC(=O)C(CCCCCC)(C)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)C[C@H]([C@@H](OC(=O)C(CCCCCC)(C)C)C[C@H]([C@@H](OC(=O)C(CCCCCC)(C)C)CCOC(=O)C)OC(=O)C)OC(=O)C)(C)C
Number of atoms452
Net Charge0
Forcefieldmultiple
Molecule ID350955
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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Current Processing StateCompleted
Total Processing Time11:54:33 (hh:mm:ss)

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