C63H68O21 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7C25
FormulaC63H68O21
IUPAC InChI Key
VNJYJKCNVORWEF-QKVWILNGSA-N
IUPAC InChI
InChI=1S/C63H68O21/c1-77-49-25-35(12-15-46(49)69)44(30-66)58(73)38-23-41(61(76)53(28-38)80-4)42-22-37(45(31-67)57(72)36-13-16-47(70)50(26-36)78-2)27-54(81-5)63(42)84-56(32-68)59(74)39-24-43(40-19-34(10-8-18-65)21-52(79-3)60(40)75)62(55(29-39)82-6)83-51-20-33(9-7-17-64)11-14-48(51)71/h7-16,19-29,44-45,56-59,64-76H,17-18,30-32H2,1-6H3/b9-7+,10-8+/t44-,45-,56-,57-,58-,59+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC/C=C/c1cc(OC)c(c(c1)c1cc(cc(c1Oc1cc(/C=C/CO)ccc1O)OC)[C@@H]([C@H](Oc1c(OC)cc(cc1c1cc(cc(c1O)OC)[C@H]([C@@H](c1ccc(c(c1)OC)O)CO)O)[C@H]([C@@H](c1ccc(c(c1)OC)O)O)CO)CO)O)O
Number of atoms152
Net Charge0
Forcefieldmultiple
Molecule ID2051260
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 (ωB97X/6-31G*) DFT (ωB97X/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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:50:01 (hh:mm:ss)

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