C90H110O60 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZDVY
FormulaC90H110O60
IUPAC InChI Key
NAWSRGJJQNVLEQ-CRAIMWKDSA-N
IUPAC InChI
InChI=1S/C90H122O60/c1-32(62(93)94)4-34(64(97)98)6-36(66(101)102)8-38(68(105)106)10-40(70(109)110)12-42(72(113)114)14-44(74(117)118)16-46(76(121)122)18-48(78(125)126)20-50(80(129)130)22-52(82(133)134)24-54(84(137)138)26-56(86(141)142)28-58(88(145)146)30-60(90(149)150)31-59(89(147)148)29-57(87(143)144)27-55(85(139)140)25-53(83(135)136)23-51(81(131)132)21-49(79(127)128)19-47(77(123)124)17-45(75(119)120)15-43(73(115)116)13-41(71(111)112)11-39(69(107)108)9-37(67(103)104)7-35(65(99)100)5-33(63(95)96)2-3-61(91)92/h32-60H,2-31H2,1H3,(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)/t32-,33+,34-,35+,36-,37+,38-,39+,40-,41+,42-,43+,44-,45+,46-,47+,48-,49+,50-,51+,52-,53+,54-,55+,56-,57+,58-,59+,60-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CC[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C
Number of atoms260
Net Charge-12
Forcefieldmultiple
Molecule ID274501
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 Time6:27:21 (hh:mm:ss)

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