C125H202O50 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8BQY
FormulaC125H202O50
IUPAC InChI Key
GNLVFORCCGLYSU-ZHHIUSCFSA-N
IUPAC InChI
InChI=1S/C125H202O50/c1-26-77(127)53-102(128)153-79(28-3)55-104(130)155-81(30-5)57-106(132)157-83(32-7)59-108(134)159-85(34-9)61-110(136)161-87(36-11)63-112(138)163-89(38-13)65-114(140)165-91(40-15)67-116(142)167-93(42-17)69-118(144)169-95(44-19)71-120(146)171-97(46-21)73-122(148)173-99(48-23)75-124(150)175-101(50-25)76-125(151)174-100(49-24)74-123(149)172-98(47-22)72-121(147)170-96(45-20)70-119(145)168-94(43-18)68-117(143)166-92(41-16)66-115(141)164-90(39-14)64-113(139)162-88(37-12)62-111(137)160-86(35-10)60-109(135)158-84(33-8)58-107(133)156-82(31-6)56-105(131)154-80(29-4)54-103(129)152-78(27-2)51-52-126/h52,77-101,127H,26-51,53-76H2,1-25H3/t77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=CC[C@@H](OC(=O)C[C@@H](OC(=O)C[C@@H](OC(=O)C[C@@H](OC(=O)C[C@@H](OC(=O)C[C@@H](OC(=O)C[C@@H](OC(=O)C[C@@H](OC(=O)C[C@@H](OC(=O)C[C@@H](OC(=O)C[C@@H](OC(=O)C[C@@H](OC(=O)C[C@@H](OC(=O)C[C@@H](OC(=O)C[C@@H](OC(=O)C[C@@H](OC(=O)C[C@@H](OC(=O)C[C@@H](OC(=O)C[C@@H](OC(=O)C[C@@H](OC(=O)C[C@@H](OC(=O)C[C@@H](OC(=O)C[C@@H](OC(=O)C[C@@H](OC(=O)C[C@H](CC)O)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC
Number of atoms377
Net Charge0
Forcefieldmultiple
Molecule ID1402025
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 Time3:04:04 (hh:mm:ss)

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