C94H60O34 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JMJL
FormulaC94H60O34
IUPAC InChI Key
SLTZAEAWYKTKNR-LYMYFALCSA-N
IUPAC InChI
InChI=1S/C94H62O34/c95-57-23-39-27-65(123-93(121)47(39)31-59(57)97)41-19-53(79(111)61(99)25-41)71-43-7-1-33(3-11-67(103)104)15-37(43)17-49(81(71)113)51-29-55-77(109)45(91(119)127-89(55)73(83(51)115)75-85(117)63(101)21-35-5-13-69(107)125-87(35)75)9-10-46-78(110)56-30-52(84(116)74(90(56)128-92(46)120)76-86(118)64(102)22-36-6-14-70(108)126-88(36)76)50-18-38-16-34(4-12-68(105)106)2-8-44(38)72(82(50)114)54-20-42(26-62(100)80(54)112)66-28-40-24-58(96)60(98)32-48(40)94(122)124-66/h1-16,19-26,29,31-32,45-46,56,65-66,71-72,77-78,99-102,109-118H,17-18,27-28,30H2,(H,103,104)(H,105,106)/b10-9-,11-3+,12-4-/t45-,46-,56-,65+,66+,71-,72-,77+,78-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)/C=C\c1ccc2c(c1)CC(=C([C@H]2c1cc(cc(c1O)O)[C@H]1OC(=O)C2=CC(=O)C(=O)C=C2C1)O)C1=C(O)C(=C2[C@H](C1)[C@H](O)[C@@H](/C=C\[C@H]1C(=O)Oc3c([C@H]1O)cc(c(c3c1c(O)c(O)cc3c1oc(=O)cc3)O)C1=C(O)[C@H](c3c(C1)cc(/C=C/C(=O)O)cc3)c1cc(cc(c1O)O)[C@H]1OC(=O)C3=CC(=O)C(=O)C=C3C1)C(=O)O2)c1c(O)c(O)cc2c1oc(=O)cc2
Number of atoms188
Net Charge-2
Forcefieldmultiple
Molecule ID1249807
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 Time0:28:15 (hh:mm:ss)

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