C65H6O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Q009
FormulaC65H6O4
IUPAC InChI Key
SDBCRCREQIHJFF-LSKLCRDRSA-N
IUPAC InChI
InChI=1S/C65H64O4/c1-68-61(66)65(62(67)69-2)63-57-49-41-31-21-13-5-3-4-7-11-9(5)17-25-19(11)29-23-15(7)16-8(4)12-10-6(3)14(13)22-28-18(10)26-20(12)30-24(16)34-33(23)43-37(29)47-39(25)45(35(41)27(17)21)53(57)55(47)59-51(43)52-44(34)38(30)48-40(26)46-36(28)42(32(22)31)50(49)58(63)54(46)56(48)60(52)64(59,63)65/h3-60H,1-2H3/t3-,4+,5-,6+,7+,8-,9-,10+,11+,12-,13+,14-,15-,16+,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,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-,63-,64+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)C1(C(=O)OC)[C@]23[C@@]41[C@@H]1[C@@H]5[C@@H]6[C@H]4[C@@H]4[C@@H]7[C@H]2[C@@H]2[C@@H]8[C@H]3[C@@H]3[C@H]1[C@H]1[C@H]9[C@@H]3[C@H]3[C@@H]8[C@H]8[C@H]%10[C@@H]2[C@H]2[C@@H]7[C@H]7[C@@H]4[C@H]4[C@@H]6[C@H]6[C@H]%11[C@@H]5[C@@H]1[C@@H]1[C@H]%11[C@@H]5[C@@H]%11[C@H]6[C@H]4[C@@H]4[C@H]7[C@@H]6[C@H]2[C@H]%10[C@@H]2[C@@H]7[C@H]8[C@H]3[C@@H]3[C@H]9[C@H]1[C@H]1[C@@H]3[C@@H]7[C@H]3[C@@H]2[C@@H]6[C@@H]4[C@@H]%11[C@H]3[C@@H]51
Number of atoms75
Net Charge0
Forcefieldmultiple
Molecule ID335768
Visibility Public
Molecule Tags

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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
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:06:41 (hh:mm:ss)

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