C61HO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZYGR
FormulaC61HO2
IUPAC InChI Key
ZESWCGHDFGSYSN-NITLKUSLSA-N
IUPAC InChI
InChI=1S/C61H60O2/c62-60(63)61-57-53-47-33-25-17-5-2-1-3-6(5)18-20-16-10(3)12-8-4(1)7-11-9(2)15-19(17)31(33)39-37-23(15)21(11)29-27-13(7)14(8)28-30-22(12)24(16)38-40-32(20)34(26(18)25)48(47)54(57)50(40)52-44(38)42(30)46-36(28)35(27)45-41(29)43(37)51(49(39)53)58(61)55(45)56(46)59(52)61/h1-59H,(H,62,63)/t1-,2+,3-,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+,61+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@]12[C@H]3[C@@H]4[C@@H]5[C@@H]6[C@H]3[C@@H]3[C@@H]7[C@H]1[C@@H]1[C@@H]8[C@H]2[C@@H]2[C@H]4[C@H]4[C@H]9[C@@H]2[C@H]2[C@@H]8[C@H]8[C@H]%10[C@@H]1[C@H]1[C@@H]7[C@H]7[C@@H]3[C@H]3[C@@H]6[C@H]6[C@H]%11[C@@H]5[C@@H]4[C@@H]4[C@H]%11[C@@H]5[C@@H]%11[C@H]6[C@H]3[C@@H]3[C@H]7[C@@H]6[C@H]1[C@H]%10[C@@H]1[C@@H]7[C@H]8[C@H]2[C@@H]2[C@H]9[C@H]4[C@H]4[C@@H]2[C@@H]7[C@H]2[C@@H]1[C@@H]6[C@@H]3[C@@H]%11[C@H]2[C@@H]54
Number of atoms64
Net Charge-1
Forcefieldmultiple
Molecule ID302693
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time0:04:40 (hh:mm:ss)

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