(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{[(4-methyl-1-piperazinyl)amino]methyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1~4,7~.0~5,28~]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-ylacetate | C43H57N4O12 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)I1I0
FormulaC43H57N4O12
IUPAC InChI Key
RJJQJWCEPXMFLU-OXXNMLGRSA-N
IUPAC InChI
InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,32,34-35,39,49-50,52-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,32?,34-,35+,39+,43-/m0/s1
IUPAC Name
Common Name(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{[(4-methyl-1-piperazinyl)amino]methyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1~4,7~.0~5,28~]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-ylacetate
Canonical SMILES (Daylight)
CC(=O)O[C@@H]1[C@@H]([C@H](/C=C/O[C@]2(OC3=C(C(=O)c4c(c(NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]1C)O)C)O)C)/C)c(/C=N/N1CCN(CC1)C)c(c4[C@H]3C2=O)O)O)C)C)OC)C
Number of atoms116
Net Charge-1
Forcefieldmultiple
Molecule ID336012
ChemSpider ID61709525
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
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Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
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Current Processing StateCompleted
Total Processing Time0:13:33 (hh:mm:ss)

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